(3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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

C30H37N5O7 — CID 166936702

About (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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

(3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 166936702) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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: (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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: 166936702
• Molecular Formula: C30H37N5O7
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.27
• IUPAC Name: (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)C(=O)N[C@H]3CCOC3)cc12
• InChI: InChI=1S/C30H37N5O7/c1-41-24-7-3-6-21-20(24)13-23(33-21)30(40)35-14-17-4-2-5-19(17)25(35)28(38)34-22(12-16-8-10-31-27(16)37)26(36)29(39)32-18-9-11-42-15-18/h3,6-7,13,16-19,22,25,33H,2,4-5,8-12,14-15H2,1H3,(H,31,37)(H,32,39)(H,34,38)/t16-,17-,18-,19-,22?,25-/m0/s1
• InChIKey: VUSYXBOLLOEOJR-KXODDBCBSA-N
• XLogP: 0.90
• TPSA: 158.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	0.90
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-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 166936702) is (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)C(=O)N[C@H]3CCOC3)cc12.

What is the InChIKey of (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 VUSYXBOLLOEOJR-KXODDBCBSA-N. The full InChI is InChI=1S/C30H37N5O7/c1-41-24-7-3-6-21-20(24)13-23(33-21)30(40)35-14-17-4-2-5-19(17)25(35)28(38)34-22(12-16-8-10-31-27(16)37)26(36)29(39)32-18-9-11-42-15-18/h3,6-7,13,16-19,22,25,33H,2,4-5,8-12,14-15H2,1H3,(H,31,37)(H,32,39)(H,34,38)/t16-,17-,18-,19-,22?,25-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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?

(3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 579.65 g/mol, XLogP of 0.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[3,4-dioxo-4-[[(3S)-oxolan-3-yl]amino]-1-[(3S)-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 166936702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).