(3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C32H44N4O6 — CID 162695557

About (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162695557) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 162695557
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCCOCC(=O)[C@H](C[C@@H]1CC(C)(C)NC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C32H44N4O6/c1-5-6-13-42-18-26(37)24(14-20-16-32(2,3)35-29(20)38)34-30(39)28-21-10-7-9-19(21)17-36(28)31(40)25-15-22-23(33-25)11-8-12-27(22)41-4/h8,11-12,15,19-21,24,28,33H,5-7,9-10,13-14,16-18H2,1-4H3,(H,34,39)(H,35,38)/t19-,20+,21-,24-,28-/m0/s1
• InChIKey: XQJOEQOOYWIPFE-VIMONKEJSA-N
• XLogP: 3.59
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162695557) is (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCCCOCC(=O)[C@H](C[C@@H]1CC(C)(C)NC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.

What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is XQJOEQOOYWIPFE-VIMONKEJSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-5-6-13-42-18-26(37)24(14-20-16-32(2,3)35-29(20)38)34-30(39)28-21-10-7-9-19(21)17-36(28)31(40)25-15-22-23(33-25)11-8-12-27(22)41-4/h8,11-12,15,19-21,24,28,33H,5-7,9-10,13-14,16-18H2,1-4H3,(H,34,39)(H,35,38)/t19-,20+,21-,24-,28-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 3.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162695557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).