(3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C28H34N4O6 — CID 166936861

About (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 166936861) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 166936861
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@@H]4CC=C[C@@H]4[C@H]3C(=O)N[C@@H](CC[C@@H]3CCCNC3=O)C(=O)CO)cc12
• InChI: InChI=1S/C28H34N4O6/c1-38-24-9-3-8-20-19(24)13-22(30-20)28(37)32-14-17-5-2-7-18(17)25(32)27(36)31-21(23(34)15-33)11-10-16-6-4-12-29-26(16)35/h2-3,7-9,13,16-18,21,25,30,33H,4-6,10-12,14-15H2,1H3,(H,29,35)(H,31,36)/t16-,17-,18-,21-,25-/m0/s1
• InChIKey: MHOFRESKGVFGQT-TXQBVOROSA-N
• XLogP: 1.55
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 166936861) is (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CC=C[C@@H]4[C@H]3C(=O)N[C@@H](CC[C@@H]3CCCNC3=O)C(=O)CO)cc12.

What is the InChIKey of (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is MHOFRESKGVFGQT-TXQBVOROSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-38-24-9-3-8-20-19(24)13-22(30-20)28(37)32-14-17-5-2-7-18(17)25(32)27(36)31-21(23(34)15-33)11-10-16-6-4-12-29-26(16)35/h2-3,7-9,13,16-18,21,25,30,33H,4-6,10-12,14-15H2,1H3,(H,29,35)(H,31,36)/t16-,17-,18-,21-,25-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(3S)-1-hydroxy-2-oxo-5-[(3S)-2-oxopiperidin-3-yl]pentan-3-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 166936861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).