(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C43H67N5O8S — CID 162224558

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162224558) has the molecular formula C43H67N5O8S and a molecular weight of 814.10 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 162224558
• Molecular Formula: C43H67N5O8S
• Molecular Weight: 814.10 g/mol
• Exact Mass: 813.47
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: 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](NS(C)(=O)=O)C(C)C)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C43H67N5O8S/c1-9-17-33(37(50)41(53)44-27(4)28-18-12-10-13-19-28)45-40(52)36-31-23-16-22-30(31)25-48(36)42(54)38(43(5,6)7)46-39(51)32(29-20-14-11-15-21-29)24-34(49)35(26(2)3)47-57(8,55)56/h10,12-13,18-19,26-27,29-33,35-36,38,47H,9,11,14-17,20-25H2,1-8H3,(H,44,53)(H,45,52)(H,46,51)/t27-,30-,31-,32-,33-,35+,36-,38+/m0/s1
• InChIKey: WKFKSSPEGNQINR-DGGZHILLSA-N
• XLogP: 4.61
• TPSA: 187.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	814.10
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-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 162224558) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is 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](NS(C)(=O)=O)C(C)C)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is WKFKSSPEGNQINR-DGGZHILLSA-N. The full InChI is InChI=1S/C43H67N5O8S/c1-9-17-33(37(50)41(53)44-27(4)28-18-12-10-13-19-28)45-40(52)36-31-23-16-22-30(31)25-48(36)42(54)38(43(5,6)7)46-39(51)32(29-20-14-11-15-21-29)24-34(49)35(26(2)3)47-57(8,55)56/h10,12-13,18-19,26-27,29-33,35-36,38,47H,9,11,14-17,20-25H2,1-8H3,(H,44,53)(H,45,52)(H,46,51)/t27-,30-,31-,32-,33-,35+,36-,38+/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 814.10 g/mol, XLogP of 4.61, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-6-methyl-4-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162224558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).