(3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C34H59N5O6S — CID 160628339

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-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)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 160628339) has the molecular formula C34H59N5O6S and a molecular weight of 665.94 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-[(1S)-1-(cyclopropylamino)butyl]-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)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 160628339
• Molecular Formula: C34H59N5O6S
• Molecular Weight: 665.94 g/mol
• Exact Mass: 665.42
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-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](C)NS(C)(=O)=O)C1CCCCC1)C(C)(C)C)NC1CC1
• InChI: InChI=1S/C34H59N5O6S/c1-7-12-28(35-24-17-18-24)36-32(42)29-25-16-11-15-23(25)20-39(29)33(43)30(34(3,4)5)37-31(41)26(22-13-9-8-10-14-22)19-27(40)21(2)38-46(6,44)45/h21-26,28-30,35,38H,7-20H2,1-6H3,(H,36,42)(H,37,41)/t21-,23+,25+,26+,28+,29+,30-/m1/s1
• InChIKey: OFKJSWPPMWCUBW-JWDMPZRTSA-N
• XLogP: 3.23
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.94
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[(1S)-1-(cyclopropylamino)butyl]-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)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 160628339) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S,5R)-2-cyclohexyl-5-(methanesulfonamido)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-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)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-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)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-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](C)NS(C)(=O)=O)C1CCCCC1)C(C)(C)C)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-[(1S)-1-(cyclopropylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is OFKJSWPPMWCUBW-JWDMPZRTSA-N. The full InChI is InChI=1S/C34H59N5O6S/c1-7-12-28(35-24-17-18-24)36-32(42)29-25-16-11-15-23(25)20-39(29)33(43)30(34(3,4)5)37-31(41)26(22-13-9-8-10-14-22)19-27(40)21(2)38-46(6,44)45/h21-26,28-30,35,38H,7-20H2,1-6H3,(H,36,42)(H,37,41)/t21-,23+,25+,26+,28+,29+,30-/m1/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-[(1S)-1-(cyclopropylamino)butyl]-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)-4-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 665.94 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(1S)-1-(cyclopropylamino)butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 160628339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).