(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide

C223H334N42O43S — CID 158415608

IUPAC(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CSC(=O)N1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.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]ncc1[N+](=O)[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([N+](=O)[O-])[nH]n1)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([N+](=O)[O-])c[nH]1)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)c1ccc[nH]1)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)c1ccn[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C41H60N6O7S.C37H55N7O8.C37H56N6O6.2C36H54N8O8.C36H55N7O6/c1-6-15-28(33(48)38(52)42-24(2)25-16-9-7-10-17-25)43-36(50)31-22-27-20-13-14-21-30(27)47(31)39(53)34(41(3,4)5)46-37(51)32(26-18-11-8-12-19-26)45-35(49)29-23-55-40(54)44-29;1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52;1-5-12-25(30(44)35(48)39-24-18-19-24)40-33(46)28-21-23-15-9-10-17-27(23)43(28)36(49)31(37(2,3)4)42-34(47)29(22-13-7-6-8-14-22)41-32(45)26-16-11-20-38-26;1-5-11-23(29(45)34(49)37-22-16-17-22)38-32(47)26-18-21-14-9-10-15-25(21)43(26)35(50)30(36(2,3)4)40-33(48)28(20-12-7-6-8-13-20)39-31(46)24-19-27(42-41-24)44(51)52;1-5-11-23(29(45)34(49)38-22-16-17-22)39-31(46)25-18-21-14-9-10-15-24(21)43(25)35(50)30(36(2,3)4)41-32(47)27(20-12-7-6-8-13-20)40-33(48)28-26(44(51)52)19-37-42-28;1-5-11-24(29(44)34(48)38-23-16-17-23)39-32(46)27-20-22-14-9-10-15-26(22)43(27)35(49)30(36(2,3)4)41-33(47)28(21-12-7-6-8-13-21)40-31(45)25-18-19-37-42-25/h7,9-10,16-17,24,26-32,34H,6,8,11-15,18-23H2,1-5H3,(H,42,52)(H,43,50)(H,44,54)(H,45,49)(H,46,51);19-23,25,27-29,31,38H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48);11,16,20,22-25,27-29,31,38H,5-10,12-15,17-19,21H2,1-4H3,(H,39,48)(H,40,46)(H,41,45)(H,42,47);19-23,25-26,28,30H,5-18H2,1-4H3,(H,37,49)(H,38,47)(H,39,46)(H,40,48)(H,41,42);19-25,27,30H,5-18H2,1-4H3,(H,37,42)(H,38,49)(H,39,46)(H,40,48)(H,41,47);18-19,21-24,26-28,30H,5-17,20H2,1-4H3,(H,37,42)(H,38,48)(H,39,46)(H,40,45)(H,41,47)/t24-,27-,28?,29?,30-,31-,32-,34+;22-,25-,27-,28-,29-,31+;23-,25-,27-,28-,29-,31+;21-,23-,25-,26-,28-,30+;21-,23-,24-,25-,27-,30+;22-,24-,26-,27-,28-,30+/m000000/s1
InChIKeyGZVWZBIZYULMGB-XGLNDGPYSA-N
MW4323.44 g/mol
LogP19.79
Rot. Bonds82

About (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 158415608) has the molecular formula C223H334N42O43S and a molecular weight of 4323.44 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID158415608
Molecular FormulaC223H334N42O43S
Molecular Weight4323.44 g/mol
Exact Mass4320.50
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CSC(=O)N1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.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]ncc1[N+](=O)[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([N+](=O)[O-])[nH]n1)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([N+](=O)[O-])c[nH]1)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)c1ccc[nH]1)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)c1ccn[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C41H60N6O7S.C37H55N7O8.C37H56N6O6.2C36H54N8O8.C36H55N7O6/c1-6-15-28(33(48)38(52)42-24(2)25-16-9-7-10-17-25)43-36(50)31-22-27-20-13-14-21-30(27)47(31)39(53)34(41(3,4)5)46-37(51)32(26-18-11-8-12-19-26)45-35(49)29-23-55-40(54)44-29;1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52;1-5-12-25(30(44)35(48)39-24-18-19-24)40-33(46)28-21-23-15-9-10-17-27(23)43(28)36(49)31(37(2,3)4)42-34(47)29(22-13-7-6-8-14-22)41-32(45)26-16-11-20-38-26;1-5-11-23(29(45)34(49)37-22-16-17-22)38-32(47)26-18-21-14-9-10-15-25(21)43(26)35(50)30(36(2,3)4)40-33(48)28(20-12-7-6-8-13-20)39-31(46)24-19-27(42-41-24)44(51)52;1-5-11-23(29(45)34(49)38-22-16-17-22)39-31(46)25-18-21-14-9-10-15-24(21)43(25)35(50)30(36(2,3)4)41-32(47)27(20-12-7-6-8-13-20)40-33(48)28-26(44(51)52)19-37-42-28;1-5-11-24(29(44)34(48)38-23-16-17-23)39-32(46)27-20-22-14-9-10-15-26(22)43(27)35(49)30(36(2,3)4)41-33(47)28(21-12-7-6-8-13-21)40-31(45)25-18-19-37-42-25/h7,9-10,16-17,24,26-32,34H,6,8,11-15,18-23H2,1-5H3,(H,42,52)(H,43,50)(H,44,54)(H,45,49)(H,46,51);19-23,25,27-29,31,38H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48);11,16,20,22-25,27-29,31,38H,5-10,12-15,17-19,21H2,1-4H3,(H,39,48)(H,40,46)(H,41,45)(H,42,47);19-23,25-26,28,30H,5-18H2,1-4H3,(H,37,49)(H,38,47)(H,39,46)(H,40,48)(H,41,42);19-25,27,30H,5-18H2,1-4H3,(H,37,42)(H,38,49)(H,39,46)(H,40,48)(H,41,47);18-19,21-24,26-28,30H,5-17,20H2,1-4H3,(H,37,42)(H,38,48)(H,39,46)(H,40,45)(H,41,47)/t24-,27-,28?,29?,30-,31-,32-,34+;22-,25-,27-,28-,29-,31+;23-,25-,27-,28-,29-,31+;21-,23-,25-,26-,28-,30+;21-,23-,24-,25-,27-,30+;22-,24-,26-,27-,28-,30+/m000000/s1
InChIKeyGZVWZBIZYULMGB-XGLNDGPYSA-N
XLogP19.79
TPSA1198.82 Ų
H-Bond Donors30
H-Bond Acceptors47
Rotatable Bonds82
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004323.44
LogP ≤ 519.79
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1047

Analyze (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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 135870294
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-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 10349729
methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
CID 58963021
N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-acetyl-1H-indole-2-carboxamide
CID 59027796
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)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 10349604
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(2,2-dibenzylhydrazinyl)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11320419
(2S,3aS,7aS)-1-[(2S)-2-[[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
CID 70868596
(3S,3aS,6aR)-2-[(2R)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10234083
(3S)-2-[(2S)-2-[[(2R)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59356478
7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide
CID 89271270
(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
CID 58963083
(1R,3S,4R)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 173297105

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide (CID 158415608) is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CSC(=O)N1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.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]ncc1[N+](=O)[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([N+](=O)[O-])[nH]n1)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([N+](=O)[O-])c[nH]1)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)c1ccc[nH]1)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)c1ccn[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-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is GZVWZBIZYULMGB-XGLNDGPYSA-N. The full InChI is InChI=1S/C41H60N6O7S.C37H55N7O8.C37H56N6O6.2C36H54N8O8.C36H55N7O6/c1-6-15-28(33(48)38(52)42-24(2)25-16-9-7-10-17-25)43-36(50)31-22-27-20-13-14-21-30(27)47(31)39(53)34(41(3,4)5)46-37(51)32(26-18-11-8-12-19-26)45-35(49)29-23-55-40(54)44-29;1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52;1-5-12-25(30(44)35(48)39-24-18-19-24)40-33(46)28-21-23-15-9-10-17-27(23)43(28)36(49)31(37(2,3)4)42-34(47)29(22-13-7-6-8-14-22)41-32(45)26-16-11-20-38-26;1-5-11-23(29(45)34(49)37-22-16-17-22)38-32(47)26-18-21-14-9-10-15-25(21)43(26)35(50)30(36(2,3)4)40-33(48)28(20-12-7-6-8-13-20)39-31(46)24-19-27(42-41-24)44(51)52;1-5-11-23(29(45)34(49)38-22-16-17-22)39-31(46)25-18-21-14-9-10-15-24(21)43(25)35(50)30(36(2,3)4)41-32(47)27(20-12-7-6-8-13-20)40-33(48)28-26(44(51)52)19-37-42-28;1-5-11-24(29(44)34(48)38-23-16-17-23)39-32(46)27-20-22-14-9-10-15-26(22)43(27)35(49)30(36(2,3)4)41-33(47)28(21-12-7-6-8-13-21)40-31(45)25-18-19-37-42-25/h7,9-10,16-17,24,26-32,34H,6,8,11-15,18-23H2,1-5H3,(H,42,52)(H,43,50)(H,44,54)(H,45,49)(H,46,51);19-23,25,27-29,31,38H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48);11,16,20,22-25,27-29,31,38H,5-10,12-15,17-19,21H2,1-4H3,(H,39,48)(H,40,46)(H,41,45)(H,42,47);19-23,25-26,28,30H,5-18H2,1-4H3,(H,37,49)(H,38,47)(H,39,46)(H,40,48)(H,41,42);19-25,27,30H,5-18H2,1-4H3,(H,37,42)(H,38,49)(H,39,46)(H,40,48)(H,41,47);18-19,21-24,26-28,30H,5-17,20H2,1-4H3,(H,37,42)(H,38,48)(H,39,46)(H,40,45)(H,41,47)/t24-,27-,28?,29?,30-,31-,32-,34+;22-,25-,27-,28-,29-,31+;23-,25-,27-,28-,29-,31+;21-,23-,25-,26-,28-,30+;21-,23-,24-,25-,27-,30+;22-,24-,26-,27-,28-,30+/m000000/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 4323.44 g/mol, XLogP of 19.79, 82 rotatable bonds, 30 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-1H-pyrazole-5-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-cyclohexyl-2-[(5-nitro-1H-pyrazole-3-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-cyclohexyl-2-[(4-nitro-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-cyclohexyl-2-(1H-pyrazole-5-carbonylamino)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-cyclohexyl-2-(1H-pyrrole-2-carbonylamino)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;N-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 158415608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).