(3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C35H57N5O7S — CID 59677838

About (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59677838) has the molecular formula C35H57N5O7S and a molecular weight of 691.94 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59677838
• Molecular Formula: C35H57N5O7S
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.40
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)NC1([C@@H]2CCCS2(=O)=O)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H57N5O7S/c1-5-18-36-31(43)28(41)25(20-22-14-15-22)37-30(42)27-24-12-9-11-23(24)21-40(27)32(44)29(34(2,3)4)38-33(45)39-35(16-7-6-8-17-35)26-13-10-19-48(26,46)47/h22-27,29H,5-21H2,1-4H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,24-,25-,26-,27-,29+/m0/s1
• InChIKey: VQARGYBYEFMCQC-XOXYJGNXSA-N
• XLogP: 2.99
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59677838) is (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)NC1([C@@H]2CCCS2(=O)=O)CCCCC1)C(C)(C)C.

What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is VQARGYBYEFMCQC-XOXYJGNXSA-N. The full InChI is InChI=1S/C35H57N5O7S/c1-5-18-36-31(43)28(41)25(20-22-14-15-22)37-30(42)27-24-12-9-11-23(24)21-40(27)32(44)29(34(2,3)4)38-33(45)39-35(16-7-6-8-17-35)26-13-10-19-48(26,46)47/h22-27,29H,5-21H2,1-4H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,24-,25-,26-,27-,29+/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 691.94 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59677838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).