[3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate

C31H40N4O7 — CID 166936584

About [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate

[3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate (PubChem CID 166936584) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate
• PubChem CID: 166936584
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COC(=O)C(C)(C)C)cc12
• InChI: InChI=1S/C31H40N4O7/c1-31(2,3)30(40)42-16-24(36)22(13-17-11-12-32-27(17)37)34-28(38)26-19-8-5-7-18(19)15-35(26)29(39)23-14-20-21(33-23)9-6-10-25(20)41-4/h6,9-10,14,17-19,22,26,33H,5,7-8,11-13,15-16H2,1-4H3,(H,32,37)(H,34,38)/t17-,18-,19-,22?,26-/m0/s1
• InChIKey: RCNLJHZWVVCEOB-ZIDXOLKMSA-N
• XLogP: 2.59
• TPSA: 146.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate (CID 166936584) is [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COC(=O)C(C)(C)C)cc12.

What is the InChIKey of [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate?

The InChIKey is RCNLJHZWVVCEOB-ZIDXOLKMSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-31(2,3)30(40)42-16-24(36)22(13-17-11-12-32-27(17)37)34-28(38)26-19-8-5-7-18(19)15-35(26)29(39)23-14-20-21(33-23)9-6-10-25(20)41-4/h6,9-10,14,17-19,22,26,33H,5,7-8,11-13,15-16H2,1-4H3,(H,32,37)(H,34,38)/t17-,18-,19-,22?,26-/m0/s1.

What are the key properties of [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate?

[3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate has a molecular weight of 580.68 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 166936584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).