3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C32H41N5O6 — CID 162712464

About 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162712464) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 162712464
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC4CCCC4C3(C(N)=O)[C@H](C[C@H]3CCNC3=O)C(=O)C(=O)NC3CCCCC3)cc12
• InChI: InChI=1S/C32H41N5O6/c1-43-26-12-6-11-24-21(26)16-25(36-24)30(41)37-17-19-7-5-10-22(19)32(37,31(33)42)23(15-18-13-14-34-28(18)39)27(38)29(40)35-20-8-3-2-4-9-20/h6,11-12,16,18-20,22-23,36H,2-5,7-10,13-15,17H2,1H3,(H2,33,42)(H,34,39)(H,35,40)/t18-,19?,22?,23-,32?/m1/s1
• InChIKey: YYAAGZPZNTUTJV-IXEJRHOWSA-N
• XLogP: 2.43
• TPSA: 163.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
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 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 162712464) is 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4CCCC4C3(C(N)=O)[C@H](C[C@H]3CCNC3=O)C(=O)C(=O)NC3CCCCC3)cc12.

What is the InChIKey of 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is YYAAGZPZNTUTJV-IXEJRHOWSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-43-26-12-6-11-24-21(26)16-25(36-24)30(41)37-17-19-7-5-10-22(19)32(37,31(33)42)23(15-18-13-14-34-28(18)39)27(38)29(40)35-20-8-3-2-4-9-20/h6,11-12,16,18-20,22-23,36H,2-5,7-10,13-15,17H2,1H3,(H2,33,42)(H,34,39)(H,35,40)/t18-,19?,22?,23-,32?/m1/s1.

What are the key properties of 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162712464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).