(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide

C28H34N4O6 — CID 162695550

About (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide (PubChem CID 162695550) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide
• PubChem CID: 162695550
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3C[C@@H]4CC5(CC5)C[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
• InChI: InChI=1S/C28H34N4O6/c1-38-23-4-2-3-19-17(23)10-21(30-19)27(37)32-13-16-11-28(6-7-28)12-18(16)24(32)26(36)31-20(22(34)14-33)9-15-5-8-29-25(15)35/h2-4,10,15-16,18,20,24,30,33H,5-9,11-14H2,1H3,(H,29,35)(H,31,36)/t15-,16-,18-,20-,24-/m0/s1
• InChIKey: VHUHRQNCVQMNBE-GHDNHTOFSA-N
• XLogP: 1.38
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide (CID 162695550) is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CC5(CC5)C[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12.

What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide?

The InChIKey is VHUHRQNCVQMNBE-GHDNHTOFSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-38-23-4-2-3-19-17(23)10-21(30-19)27(37)32-13-16-11-28(6-7-28)12-18(16)24(32)26(36)31-20(22(34)14-33)9-15-5-8-29-25(15)35/h2-4,10,15-16,18,20,24,30,33H,5-9,11-14H2,1H3,(H,29,35)(H,31,36)/t15-,16-,18-,20-,24-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide?

(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 162695550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).