(3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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

C29H38N4O6 — CID 166936952

About (3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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 166936952) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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: 166936952
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: (3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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@]3(C)CC(C)(C)NC3=O)C(=O)CO)cc12
• InChI: InChI=1S/C29H38N4O6/c1-28(2)15-29(3,27(38)32-28)12-21(22(35)14-34)31-25(36)24-17-8-5-7-16(17)13-33(24)26(37)20-11-18-19(30-20)9-6-10-23(18)39-4/h6,9-11,16-17,21,24,30,34H,5,7-8,12-15H2,1-4H3,(H,31,36)(H,32,38)/t16-,17-,21?,24-,29+/m0/s1
• InChIKey: WNMWPFTXIXYTMA-UTEQKWGGSA-N
• XLogP: 2.16
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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 166936952) is (3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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@]3(C)CC(C)(C)NC3=O)C(=O)CO)cc12.

What is the InChIKey of (3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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 WNMWPFTXIXYTMA-UTEQKWGGSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-28(2)15-29(3,27(38)32-28)12-21(22(35)14-34)31-25(36)24-17-8-5-7-16(17)13-33(24)26(37)20-11-18-19(30-20)9-6-10-23(18)39-4/h6,9-11,16-17,21,24,30,34H,5,7-8,12-15H2,1-4H3,(H,31,36)(H,32,38)/t16-,17-,21?,24-,29+/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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 538.65 g/mol, XLogP of 2.16, 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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-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 166936952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).