(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate

C74H120N10O18S — CID 158588273

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate

(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate (PubChem CID 158588273) has the molecular formula C74H120N10O18S and a molecular weight of 1469.89 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate
• PubChem CID: 158588273
• Molecular Formula: C74H120N10O18S
• Molecular Weight: 1469.89 g/mol
• Exact Mass: 1468.85
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC)CC(=O)OC)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](C)NS(C)(=O)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H61N5O10.C36H59N5O8S/c1-10-12-26(30(46)34(49)40-23-15-16-23)41-33(48)29-24-14-11-13-21(24)20-43(29)35(50)25(37(2,3)4)18-27(44)31(38(5,6)7)42-32(47)22(17-28(45)52-8)19-39-36(51)53-9;1-7-12-27(30(43)34(46)37-24-17-18-24)38-33(45)29-25-16-11-15-23(25)20-41(29)35(47)31(36(3,4)5)39-32(44)26(22-13-9-8-10-14-22)19-28(42)21(2)40-50(6,48)49/h21-26,29,31H,10-20H2,1-9H3,(H,39,51)(H,40,49)(H,41,48)(H,42,47);21-27,29,31,40H,7-20H2,1-6H3,(H,37,46)(H,38,45)(H,39,44)/t21-,22-,24-,25+,26-,29-,31+;21-,23+,25+,26+,27+,29+,31-/m01/s1
• InChIKey: HUCMNIKVNWCKEH-MTUHNZOTSA-N
• XLogP: 4.80
• TPSA: 394.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.89
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate (CID 158588273) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC)CC(=O)OC)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H](C)NS(C)(=O)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate?

The InChIKey is HUCMNIKVNWCKEH-MTUHNZOTSA-N. The full InChI is InChI=1S/C38H61N5O10.C36H59N5O8S/c1-10-12-26(30(46)34(49)40-23-15-16-23)41-33(48)29-24-14-11-13-21(24)20-43(29)35(50)25(37(2,3)4)18-27(44)31(38(5,6)7)42-32(47)22(17-28(45)52-8)19-39-36(51)53-9;1-7-12-27(30(43)34(46)37-24-17-18-24)38-33(45)29-25-16-11-15-23(25)20-41(29)35(47)31(36(3,4)5)39-32(44)26(22-13-9-8-10-14-22)19-28(42)21(2)40-50(6,48)49/h21-26,29,31H,10-20H2,1-9H3,(H,39,51)(H,40,49)(H,41,48)(H,42,47);21-27,29,31,40H,7-20H2,1-6H3,(H,37,46)(H,38,45)(H,39,44)/t21-,22-,24-,25+,26-,29-,31+;21-,23+,25+,26+,27+,29+,31-/m01/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate?

(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate has a molecular weight of 1469.89 g/mol, XLogP of 4.80, 33 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methyl (3S)-4-[[(3S,6S)-6-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]amino]-3-[(methoxycarbonylamino)methyl]-4-oxobutanoate is sourced from PubChem (CID 158588273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).