N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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

C201H298FN27O34 — CID 157447505

IUPACN-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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
SMILESCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1(O)CCCC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@](C)(O)c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@](C)(O)c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C41H57FN6O6.2C41H61N5O7.C40H58N6O7.C38H61N5O7/c1-5-11-29(34(49)39(53)43-27-17-18-27)45-37(51)32-22-24-14-9-10-15-31(24)48(32)40(54)35(41(2,3)4)47-38(52)33(23-12-7-6-8-13-23)46-36(50)30-21-25-20-26(42)16-19-28(25)44-30;2*1-6-15-29(33(47)37(50)42-28-22-23-28)43-35(48)31-24-26-18-13-14-21-30(26)46(31)38(51)34(40(2,3)4)45-36(49)32(25-16-9-7-10-17-25)44-39(52)41(5,53)27-19-11-8-12-20-27;1-5-14-28(32(47)36(50)41-27-21-22-27)43-34(48)30-23-25-17-12-13-20-29(25)46(30)39(53)33(40(2,3)4)45-35(49)31(24-15-8-6-9-16-24)44-38(52)37(51)42-26-18-10-7-11-19-26;1-5-13-26(30(44)34(47)39-25-18-19-25)40-32(45)28-22-24-16-9-10-17-27(24)43(28)35(48)31(37(2,3)4)42-33(46)29(23-14-7-6-8-15-23)41-36(49)38(50)20-11-12-21-38/h16,19-21,23-24,27,29,31-33,35,44H,5-15,17-18,22H2,1-4H3,(H,43,53)(H,45,51)(H,46,50)(H,47,52);2*8,11-12,19-20,25-26,28-32,34,53H,6-7,9-10,13-18,21-24H2,1-5H3,(H,42,50)(H,43,48)(H,44,52)(H,45,49);7,10-11,18-19,24-25,27-31,33H,5-6,8-9,12-17,20-23H2,1-4H3,(H,41,50)(H,42,51)(H,43,48)(H,44,52)(H,45,49);23-29,31,50H,5-22H2,1-4H3,(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t24?,29-,31?,32-,33-,35+;26?,29-,30?,31-,32-,34+,41+;26?,29-,30?,31-,32-,34+,41-;25?,28-,29?,30-,31-,33+;24?,26-,27?,28-,29-,31+/m00000/s1
InChIKeyBSKBYNRGULIOOW-HYDRKKAYSA-N
MW3655.75 g/mol
LogP19.07
Rot. Bonds67

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 157447505) has the molecular formula C201H298FN27O34 and a molecular weight of 3655.75 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 NameN-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 CID157447505
Molecular FormulaC201H298FN27O34
Molecular Weight3655.75 g/mol
Exact Mass3653.24
IUPAC NameN-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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
SMILESCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1(O)CCCC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@](C)(O)c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@](C)(O)c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C41H57FN6O6.2C41H61N5O7.C40H58N6O7.C38H61N5O7/c1-5-11-29(34(49)39(53)43-27-17-18-27)45-37(51)32-22-24-14-9-10-15-31(24)48(32)40(54)35(41(2,3)4)47-38(52)33(23-12-7-6-8-13-23)46-36(50)30-21-25-20-26(42)16-19-28(25)44-30;2*1-6-15-29(33(47)37(50)42-28-22-23-28)43-35(48)31-24-26-18-13-14-21-30(26)46(31)38(51)34(40(2,3)4)45-36(49)32(25-16-9-7-10-17-25)44-39(52)41(5,53)27-19-11-8-12-20-27;1-5-14-28(32(47)36(50)41-27-21-22-27)43-34(48)30-23-25-17-12-13-20-29(25)46(30)39(53)33(40(2,3)4)45-35(49)31(24-15-8-6-9-16-24)44-38(52)37(51)42-26-18-10-7-11-19-26;1-5-13-26(30(44)34(47)39-25-18-19-25)40-32(45)28-22-24-16-9-10-17-27(24)43(28)35(48)31(37(2,3)4)42-33(46)29(23-14-7-6-8-15-23)41-36(49)38(50)20-11-12-21-38/h16,19-21,23-24,27,29,31-33,35,44H,5-15,17-18,22H2,1-4H3,(H,43,53)(H,45,51)(H,46,50)(H,47,52);2*8,11-12,19-20,25-26,28-32,34,53H,6-7,9-10,13-18,21-24H2,1-5H3,(H,42,50)(H,43,48)(H,44,52)(H,45,49);7,10-11,18-19,24-25,27-31,33H,5-6,8-9,12-17,20-23H2,1-4H3,(H,41,50)(H,42,51)(H,43,48)(H,44,52)(H,45,49);23-29,31,50H,5-22H2,1-4H3,(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t24?,29-,31?,32-,33-,35+;26?,29-,30?,31-,32-,34+,41+;26?,29-,30?,31-,32-,34+,41-;25?,28-,29?,30-,31-,33+;24?,26-,27?,28-,29-,31+/m00000/s1
InChIKeyBSKBYNRGULIOOW-HYDRKKAYSA-N
XLogP19.07
TPSA874.48 Ų
H-Bond Donors25
H-Bond Acceptors34
Rotatable Bonds67
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003655.75
LogP ≤ 519.07
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1034

Analyze N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 157447505) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1(O)CCCC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@](C)(O)c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@](C)(O)c1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 BSKBYNRGULIOOW-HYDRKKAYSA-N. The full InChI is InChI=1S/C41H57FN6O6.2C41H61N5O7.C40H58N6O7.C38H61N5O7/c1-5-11-29(34(49)39(53)43-27-17-18-27)45-37(51)32-22-24-14-9-10-15-31(24)48(32)40(54)35(41(2,3)4)47-38(52)33(23-12-7-6-8-13-23)46-36(50)30-21-25-20-26(42)16-19-28(25)44-30;2*1-6-15-29(33(47)37(50)42-28-22-23-28)43-35(48)31-24-26-18-13-14-21-30(26)46(31)38(51)34(40(2,3)4)45-36(49)32(25-16-9-7-10-17-25)44-39(52)41(5,53)27-19-11-8-12-20-27;1-5-14-28(32(47)36(50)41-27-21-22-27)43-34(48)30-23-25-17-12-13-20-29(25)46(30)39(53)33(40(2,3)4)45-35(49)31(24-15-8-6-9-16-24)44-38(52)37(51)42-26-18-10-7-11-19-26;1-5-13-26(30(44)34(47)39-25-18-19-25)40-32(45)28-22-24-16-9-10-17-27(24)43(28)35(48)31(37(2,3)4)42-33(46)29(23-14-7-6-8-15-23)41-36(49)38(50)20-11-12-21-38/h16,19-21,23-24,27,29,31-33,35,44H,5-15,17-18,22H2,1-4H3,(H,43,53)(H,45,51)(H,46,50)(H,47,52);2*8,11-12,19-20,25-26,28-32,34,53H,6-7,9-10,13-18,21-24H2,1-5H3,(H,42,50)(H,43,48)(H,44,52)(H,45,49);7,10-11,18-19,24-25,27-31,33H,5-6,8-9,12-17,20-23H2,1-4H3,(H,41,50)(H,42,51)(H,43,48)(H,44,52)(H,45,49);23-29,31,50H,5-22H2,1-4H3,(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t24?,29-,31?,32-,33-,35+;26?,29-,30?,31-,32-,34+,41+;26?,29-,30?,31-,32-,34+,41-;25?,28-,29?,30-,31-,33+;24?,26-,27?,28-,29-,31+/m00000/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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?
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 3655.75 g/mol, XLogP of 19.07, 67 rotatable bonds, 25 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-5-fluoro-1H-indole-2-carboxamide;N'-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-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]-2-oxoethyl]-N-phenyloxamide;(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(1-hydroxycyclopentanecarbonyl)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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-2-hydroxy-2-phenylpropanoyl]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 157447505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).