小分子和化合物库

分子式: C₂₉H₃₇N₃O₆        分子量: 523.62

IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid

SMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC

InChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-N

InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1

分子式: C₁₃₉H₂₁₀N₄₂O₄₃        分子量: 3157.41

IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

SMILES: CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CCCN4C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)CN

InChIKey: CBSXZYWGVAQSHI-RUKUCZSXSA-N

InChI: InChI=1S/C139H210N42O43/c1-65(2)38-84(165-121(206)86(40-67(5)6)166-123(208)88(43-75-31-33-79(188)34-32-75)161-106(193)55-151-114(199)70(11)157-131(216)97(59-182)175-127(212)95(49-104(144)191)170-122(207)87(41-68(7)8)173-136(221)112(72(13)186)180-130(215)90(159-105(192)51-141)44-76-52-150-81-27-19-18-26-80(76)81)116(201)154-58-109(196)181-37-23-30-101(181)134(219)172-91(45-77-53-147-63-155-77)120(205)158-71(12)115(200)178-111(69(9)10)135(220)153-57-108(195)162-94(48-103(143)190)126(211)168-92(46-78-54-148-64-156-78)125(210)164-83(29-22-36-149-139(145)146)119(204)174-98(60-183)132(217)167-89(42-74-24-16-15-17-25-74)124(209)176-99(61-184)133(218)171-96(50-110(197)198)128(213)163-82(28-20-21-35-140)118(203)169-93(47-102(142)189)117(202)152-56-107(194)160-85(39-66(3)4)129(214)179-113(73(14)187)137(222)177-100(62-185)138(223)224/h15-19,24-27,31-34,52-54,63-73,82-101,111-113,150,182-188H,20-23,28-30,35-51,55-62,140-141H2,1-14H3,(H2,142,189)(H2,143,190)(H2,144,191)(H,147,155)(H,148,156)(H,151,199)(H,152,202)(H,153,220)(H,154,201)(H,157,216)(H,158,205)(H,159,192)(H,160,194)(H,161,193)(H,162,195)(H,163,213)(H,164,210)(H,165,206)(H,166,208)(H,167,217)(H,168,211)(H,169,203)(H,170,207)(H,171,218)(H,172,219)(H,173,221)(H,174,204)(H,175,212)(H,176,209)(H,177,222)(H,178,200)(H,179,214)(H,180,215)(H,197,198)(H,223,224)(H4,145,146,149)/t70-,71-,72+,73+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-/m0/s1

分子式: C₄₂H₄₇F₃N₄O₈        分子量: 792.84

IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid

SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46.C(=O)(C(F)(F)F)O

InChIKey: NLKOPSMADZXEPE-WDAFUDAASA-N

InChI: InChI=1S/C40H46N4O6.C2HF3O2/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;3-2(4,5)1(6)7/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48);(H,6,7)/t34-,35-;/m0./s1

分子式: C₂₁H₁₃F₃N₂O        分子量: 366.34

IUPAC Name: 1-phenyl-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

SMILES: C1=CC=C(C=C1)N2C3=CC=CC=C3C(=NC4=CC=CC(=C4)C(F)(F)F)C2=O

InChIKey: TXCGMRVPXUBHAL-UHFFFAOYSA-N

InChI: InChI=1S/C21H13F3N2O/c22-21(23,24)14-7-6-8-15(13-14)25-19-17-11-4-5-12-18(17)26(20(19)27)16-9-2-1-3-10-16/h1-13H

分子式: C₄₄H₅₃N₅O₇        分子量: 763.94

IUPAC Name: tert-butyl N-[(4S)-4-[[(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-5-oxopentyl]carbamate

SMILES: CC1=CC(=O)NC2=C1C=CC(=C2)NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)C(CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

InChIKey: BHHOCBISZTVTLJ-BAEGBANDSA-N

InChI: InChI=1S/C44H53N5O7/c1-27-23-39(50)47-37-25-29(20-21-30(27)37)46-40(51)36(19-12-22-45-42(53)56-44(2,3)4)48-41(52)38(24-28-13-6-5-7-14-28)49-43(54)55-26-35-33-17-10-8-15-31(33)32-16-9-11-18-34(32)35/h8-11,15-18,20-21,23,25,28,35-36,38H,5-7,12-14,19,22,24,26H2,1-4H3,(H,45,53)(H,46,51)(H,47,50)(H,48,52)(H,49,54)/t36-,38-/m0/s1

IUPAC Name: 3-(3,4-dichlorophenyl)imino-1-(6-methoxypyridin-3-yl)indol-2-one

SMILES: COc1ccc(cn1)N1C(=O)/C(=N/c2ccc(c(c2)Cl)Cl)/c2c1cccc2

InChIKey: YZFBJQVMOLTGFZ-LYBHJNIJSA-N

InChI: InChI=1S/C20H13Cl2N3O2/c1-27-18-9-7-13(11-23-18)25-17-5-3-2-4-14(17)19(20(25)26)24-12-6-8-15(21)16(22)10-12/h2-11H,1H3/b24-19+

IUPAC Name: 1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

SMILES: O=C1C(=Nc2cccc(c2)C(F)(F)F)c2c(N1c1cccc(c1)OCCN1CCCC1)cccc2

InChIKey: HXCJZIBJTFITNI-UHFFFAOYSA-N

InChI: InChI=1S/C27H24F3N3O2/c28-27(29,30)19-7-5-8-20(17-19)31-25-23-11-1-2-12-24(23)33(26(25)34)21-9-6-10-22(18-21)35-16-15-32-13-3-4-14-32/h1-2,5-12,17-18H,3-4,13-16H2

SMILES: CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O

InChIKey: QECBZQJTOLCHOO-NJXJWFHUSA-N

InChI: InChI=1S/C149H230N46O43S/c1-71(2)47-93(127(217)168-67-117(207)193-43-22-29-106(193)142(232)191-120(76(11)12)143(233)186-95(49-73(5)6)131(221)184-100(55-84-61-159-70-170-84)135(225)188-103(51-75(9)10)146(236)195-45-24-31-108(195)141(231)180-91(37-39-110(152)200)128(218)179-92(40-46-239-17)126(216)167-66-116(206)176-102(57-118(208)209)137(227)178-90(36-38-109(151)199)129(219)189-104(147(237)238)58-119(210)211)182-130(220)94(48-72(3)4)183-133(223)97(52-81-32-34-85(198)35-33-81)174-115(205)64-164-122(212)78(14)171-139(229)105(68-196)190-136(226)101(56-111(153)201)185-132(222)96(50-74(7)8)187-144(234)121(80(16)197)192-138(228)98(53-82-59-162-87-26-19-18-25-86(82)87)175-113(203)63-163-112(202)62-165-124(214)88(27-20-41-160-148(154)155)173-114(204)65-166-125(215)89(28-21-42-161-149(156)157)177-134(224)99(54-83-60-158-69-169-83)181-123(213)79(15)172-140(230)107-30-23-44-194(107)145(235)77(13)150/h18-19,25-26,32-35,59-61,69-80,88-108,120-121,162,196-198H,20-24,27-31,36-58,62-68,150H2,1-17H3,(H2,151,199)(H2,152,200)(H2,153,201)(H,158,169)(H,159,170)(H,163,202)(H,164,212)(H,165,214)(H,166,215)(H,167,216)(H,168,217)(H,171,229)(H,172,230)(H,173,204)(H,174,205)(H,175,203)(H,176,206)(H,177,224)(H,178,227)(H,179,218)(H,180,231)(H,181,213)(H,182,220)(H,183,223)(H,184,221)(H,185,222)(H,186,233)(H,187,234)(H,188,225)(H,189,219)(H,190,226)(H,191,232)(H,192,228)(H,208,209)(H,210,211)(H,237,238)(H4,154,155,160)(H4,156,157,161)/t77-,78-,79-,80+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,120-,121-/m0/s1

SMILES: CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CCC(=O)N)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)Cc1nc[nH]c1)CCCN=C(N)N)CCCN=C(N)N)CC(C)C)CC(=O)N)CO)C)CC(C)C)CC(C)C)CC(C)C)Cc1nc[nH]c1)CC(C)C)CCC(=O)N

InChIKey: XKXOALDYCBSJGJ-VGPQRCSDSA-N

InChI: InChI=1S/C141H218N44O41S/c1-67(2)43-88(121(207)160-63-111(197)184-40-21-27-101(184)135(221)182-114(72(11)12)136(222)177-90(45-69(5)6)125(211)175-95(51-79-57-151-66-162-79)129(215)179-98(47-71(9)10)138(224)185-41-22-28-102(185)134(220)171-86(34-36-104(144)190)122(208)170-87(37-42-227-16)120(206)159-62-110(196)167-97(53-112(198)199)131(217)169-85(33-35-103(143)189)123(209)180-99(139(225)226)54-113(200)201)173-124(210)89(44-68(3)4)174-127(213)92(48-76-29-31-80(188)32-30-76)165-109(195)60-156-117(203)74(14)163-133(219)100(64-186)181-130(216)96(52-105(145)191)176-126(212)91(46-70(7)8)178-137(223)115(75(15)187)183-132(218)93(49-77-55-154-82-24-18-17-23-81(77)82)166-107(193)59-155-106(192)58-157-118(204)83(25-19-38-152-140(146)147)164-108(194)61-158-119(205)84(26-20-39-153-141(148)149)168-128(214)94(172-116(202)73(13)142)50-78-56-150-65-161-78/h17-18,23-24,29-32,55-57,65-75,83-102,114-115,154,186-188H,19-22,25-28,33-54,58-64,142H2,1-16H3,(H2,143,189)(H2,144,190)(H2,145,191)(H,150,161)(H,151,162)(H,155,192)(H,156,203)(H,157,204)(H,158,205)(H,159,206)(H,160,207)(H,163,219)(H,164,194)(H,165,195)(H,166,193)(H,167,196)(H,168,214)(H,169,217)(H,170,208)(H,171,220)(H,172,202)(H,173,210)(H,174,213)(H,175,211)(H,176,212)(H,177,222)(H,178,223)(H,179,215)(H,180,209)(H,181,216)(H,182,221)(H,183,218)(H,198,199)(H,200,201)(H,225,226)(H4,146,147,152)(H4,148,149,153)/t73-,74-,75+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,114-,115-/m0/s1