(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C247H362F3N37O42 — CID 159869592

IUPAC(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(=O)c1c(C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC3CC3)C[C@@H]3CCCC[C@@H]32)C(C)(C)C)C2CCCCC2)[nH]c(C)c1C.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1-c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1C#N)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(C(=O)CC)c[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C46H64N6O7.C41H59F3N6O7.C41H59N7O7.C41H62N6O7.C40H60N6O7.C38H58N6O7/c1-7-16-32(39(54)44(58)48-31-23-24-31)49-41(55)34-25-30-21-14-15-22-33(30)52(34)45(59)40(46(4,5)6)51-42(56)37(29-19-12-9-13-20-29)50-43(57)38-36(28-17-10-8-11-18-28)35(27(3)53)26(2)47-38;1-21-22(2)45-32(30(21)23(3)51)37(55)48-31(24-12-8-7-9-13-24)36(54)49-34(40(4,5)6)39(57)50-28-15-11-10-14-25(28)20-29(50)35(53)47-27(18-19-41(42,43)44)33(52)38(56)46-26-16-17-26;1-7-13-28(34(50)39(54)44-26-18-19-26)45-36(51)30-20-25-16-11-12-17-29(25)48(30)40(55)35(41(4,5)6)47-37(52)32(24-14-9-8-10-15-24)46-38(53)33-27(21-42)31(23(3)49)22(2)43-33;1-8-14-28(34(49)39(53)43-27-19-20-27)44-36(50)30-21-26-17-12-13-18-29(26)47(30)40(54)35(41(5,6)7)46-37(51)32(25-15-10-9-11-16-25)45-38(52)33-31(24(4)48)22(2)23(3)42-33;1-6-13-27(33(48)38(52)42-26-18-19-26)43-36(50)30-21-24-16-11-12-17-29(24)46(30)39(53)34(40(3,4)5)45-37(51)32(23-14-9-8-10-15-23)44-35(49)28-20-25(22-41-28)31(47)7-2;1-10-13-25(31(46)36(50)40-24-16-17-24)41-33(47)27-18-23-14-11-12-15-26(23)44(27)37(51)32(38(7,8)9)43-34(48)29(19(2)3)42-35(49)30-28(22(6)45)20(4)21(5)39-30/h8,10-11,17-18,29-34,37,40,47H,7,9,12-16,19-25H2,1-6H3,(H,48,58)(H,49,55)(H,50,57)(H,51,56);24-29,31,34,45H,7-20H2,1-6H3,(H,46,56)(H,47,53)(H,48,55)(H,49,54);24-26,28-30,32,35,43H,7-20H2,1-6H3,(H,44,54)(H,45,51)(H,46,53)(H,47,52);25-30,32,35,42H,8-21H2,1-7H3,(H,43,53)(H,44,50)(H,45,52)(H,46,51);20,22-24,26-27,29-30,32,34,41H,6-19,21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51);19,23-27,29,32,39H,10-18H2,1-9H3,(H,40,50)(H,41,47)(H,42,49)(H,43,48)/t30-,32-,33-,34-,37-,40+;25-,27?,28-,29-,31-,34+;25-,28-,29-,30-,32-,35+;26-,28-,29-,30-,32-,35+;24-,27-,29-,30-,32-,34+;23-,25-,26-,27-,29-,32+/m000000/s1
InChIKeyNSEAZFYFMGSWTM-UPMPUWPASA-N
MW4578.82 g/mol
LogP26.33
Rot. Bonds86

About (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 159869592) has the molecular formula C247H362F3N37O42 and a molecular weight of 4578.82 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID159869592
Molecular FormulaC247H362F3N37O42
Molecular Weight4578.82 g/mol
Exact Mass4575.73
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(=O)c1c(C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC3CC3)C[C@@H]3CCCC[C@@H]32)C(C)(C)C)C2CCCCC2)[nH]c(C)c1C.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1-c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1C#N)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(C(=O)CC)c[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C46H64N6O7.C41H59F3N6O7.C41H59N7O7.C41H62N6O7.C40H60N6O7.C38H58N6O7/c1-7-16-32(39(54)44(58)48-31-23-24-31)49-41(55)34-25-30-21-14-15-22-33(30)52(34)45(59)40(46(4,5)6)51-42(56)37(29-19-12-9-13-20-29)50-43(57)38-36(28-17-10-8-11-18-28)35(27(3)53)26(2)47-38;1-21-22(2)45-32(30(21)23(3)51)37(55)48-31(24-12-8-7-9-13-24)36(54)49-34(40(4,5)6)39(57)50-28-15-11-10-14-25(28)20-29(50)35(53)47-27(18-19-41(42,43)44)33(52)38(56)46-26-16-17-26;1-7-13-28(34(50)39(54)44-26-18-19-26)45-36(51)30-20-25-16-11-12-17-29(25)48(30)40(55)35(41(4,5)6)47-37(52)32(24-14-9-8-10-15-24)46-38(53)33-27(21-42)31(23(3)49)22(2)43-33;1-8-14-28(34(49)39(53)43-27-19-20-27)44-36(50)30-21-26-17-12-13-18-29(26)47(30)40(54)35(41(5,6)7)46-37(51)32(25-15-10-9-11-16-25)45-38(52)33-31(24(4)48)22(2)23(3)42-33;1-6-13-27(33(48)38(52)42-26-18-19-26)43-36(50)30-21-24-16-11-12-17-29(24)46(30)39(53)34(40(3,4)5)45-37(51)32(23-14-9-8-10-15-23)44-35(49)28-20-25(22-41-28)31(47)7-2;1-10-13-25(31(46)36(50)40-24-16-17-24)41-33(47)27-18-23-14-11-12-15-26(23)44(27)37(51)32(38(7,8)9)43-34(48)29(19(2)3)42-35(49)30-28(22(6)45)20(4)21(5)39-30/h8,10-11,17-18,29-34,37,40,47H,7,9,12-16,19-25H2,1-6H3,(H,48,58)(H,49,55)(H,50,57)(H,51,56);24-29,31,34,45H,7-20H2,1-6H3,(H,46,56)(H,47,53)(H,48,55)(H,49,54);24-26,28-30,32,35,43H,7-20H2,1-6H3,(H,44,54)(H,45,51)(H,46,53)(H,47,52);25-30,32,35,42H,8-21H2,1-7H3,(H,43,53)(H,44,50)(H,45,52)(H,46,51);20,22-24,26-27,29-30,32,34,41H,6-19,21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51);19,23-27,29,32,39H,10-18H2,1-9H3,(H,40,50)(H,41,47)(H,42,49)(H,43,48)/t30-,32-,33-,34-,37-,40+;25-,27?,28-,29-,31-,34+;25-,28-,29-,30-,32-,35+;26-,28-,29-,30-,32-,35+;24-,27-,29-,30-,32-,34+;23-,25-,26-,27-,29-,32+/m000000/s1
InChIKeyNSEAZFYFMGSWTM-UPMPUWPASA-N
XLogP26.33
TPSA1143.63 Ų
H-Bond Donors30
H-Bond Acceptors43
Rotatable Bonds86
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004578.82
LogP ≤ 526.33
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1043

Analyze (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 159869592) is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(=O)c1c(C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC3CC3)C[C@@H]3CCCC[C@@H]32)C(C)(C)C)C2CCCCC2)[nH]c(C)c1C.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1-c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1C#N)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(C(=O)CC)c[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is NSEAZFYFMGSWTM-UPMPUWPASA-N. The full InChI is InChI=1S/C46H64N6O7.C41H59F3N6O7.C41H59N7O7.C41H62N6O7.C40H60N6O7.C38H58N6O7/c1-7-16-32(39(54)44(58)48-31-23-24-31)49-41(55)34-25-30-21-14-15-22-33(30)52(34)45(59)40(46(4,5)6)51-42(56)37(29-19-12-9-13-20-29)50-43(57)38-36(28-17-10-8-11-18-28)35(27(3)53)26(2)47-38;1-21-22(2)45-32(30(21)23(3)51)37(55)48-31(24-12-8-7-9-13-24)36(54)49-34(40(4,5)6)39(57)50-28-15-11-10-14-25(28)20-29(50)35(53)47-27(18-19-41(42,43)44)33(52)38(56)46-26-16-17-26;1-7-13-28(34(50)39(54)44-26-18-19-26)45-36(51)30-20-25-16-11-12-17-29(25)48(30)40(55)35(41(4,5)6)47-37(52)32(24-14-9-8-10-15-24)46-38(53)33-27(21-42)31(23(3)49)22(2)43-33;1-8-14-28(34(49)39(53)43-27-19-20-27)44-36(50)30-21-26-17-12-13-18-29(26)47(30)40(54)35(41(5,6)7)46-37(51)32(25-15-10-9-11-16-25)45-38(52)33-31(24(4)48)22(2)23(3)42-33;1-6-13-27(33(48)38(52)42-26-18-19-26)43-36(50)30-21-24-16-11-12-17-29(24)46(30)39(53)34(40(3,4)5)45-37(51)32(23-14-9-8-10-15-23)44-35(49)28-20-25(22-41-28)31(47)7-2;1-10-13-25(31(46)36(50)40-24-16-17-24)41-33(47)27-18-23-14-11-12-15-26(23)44(27)37(51)32(38(7,8)9)43-34(48)29(19(2)3)42-35(49)30-28(22(6)45)20(4)21(5)39-30/h8,10-11,17-18,29-34,37,40,47H,7,9,12-16,19-25H2,1-6H3,(H,48,58)(H,49,55)(H,50,57)(H,51,56);24-29,31,34,45H,7-20H2,1-6H3,(H,46,56)(H,47,53)(H,48,55)(H,49,54);24-26,28-30,32,35,43H,7-20H2,1-6H3,(H,44,54)(H,45,51)(H,46,53)(H,47,52);25-30,32,35,42H,8-21H2,1-7H3,(H,43,53)(H,44,50)(H,45,52)(H,46,51);20,22-24,26-27,29-30,32,34,41H,6-19,21H2,1-5H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51);19,23-27,29,32,39H,10-18H2,1-9H3,(H,40,50)(H,41,47)(H,42,49)(H,43,48)/t30-,32-,33-,34-,37-,40+;25-,27?,28-,29-,31-,34+;25-,28-,29-,30-,32-,35+;26-,28-,29-,30-,32-,35+;24-,27-,29-,30-,32-,34+;23-,25-,26-,27-,29-,32+/m000000/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 4578.82 g/mol, XLogP of 26.33, 86 rotatable bonds, 30 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(4-acetyl-5-methyl-3-phenyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-propanoyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 159869592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).