N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C34H39N5O6 — CID 166936902

About N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166936902) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-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: N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166936902
• Molecular Formula: C34H39N5O6
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.29
• IUPAC Name: N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3CCNC3=O)C(=O)C(=O)N(C)Cc3ccccc3)cc12
• InChI: InChI=1S/C34H39N5O6/c1-38(18-20-8-4-3-5-9-20)34(44)30(40)26(16-21-14-15-35-31(21)41)37-32(42)29-23-11-6-10-22(23)19-39(29)33(43)27-17-24-25(36-27)12-7-13-28(24)45-2/h3-5,7-9,12-13,17,21-23,26,29,36H,6,10-11,14-16,18-19H2,1-2H3,(H,35,41)(H,37,42)
• InChIKey: AJJKWIHRWRQBFZ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 140.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-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 N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166936902) is N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-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 N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-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 N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3CCNC3=O)C(=O)C(=O)N(C)Cc3ccccc3)cc12.

What is the InChIKey of N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-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 AJJKWIHRWRQBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-38(18-20-8-4-3-5-9-20)34(44)30(40)26(16-21-14-15-35-31(21)41)37-32(42)29-23-11-6-10-22(23)19-39(29)33(43)27-17-24-25(36-27)12-7-13-28(24)45-2/h3-5,7-9,12-13,17,21-23,26,29,36H,6,10-11,14-16,18-19H2,1-2H3,(H,35,41)(H,37,42).

What are the key properties of N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-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 613.72 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-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 166936902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).