(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C29H37N3O6 — CID 163456766

About (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163456766) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163456766
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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)N[C@@H](C[C@H]3C(=O)CCC[C@@H]3C)C(=O)CO)cc12
• InChI: InChI=1S/C29H37N3O6/c1-16-6-3-10-24(34)19(16)12-22(25(35)15-33)31-28(36)27-18-8-4-7-17(18)14-32(27)29(37)23-13-20-21(30-23)9-5-11-26(20)38-2/h5,9,11,13,16-19,22,27,30,33H,3-4,6-8,10,12,14-15H2,1-2H3,(H,31,36)/t16-,17-,18-,19+,22-,27-/m0/s1
• InChIKey: ZRBIUMBPDMHVHO-XYUBRFHQSA-N
• XLogP: 2.86
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163456766) is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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)N[C@@H](C[C@H]3C(=O)CCC[C@@H]3C)C(=O)CO)cc12.

What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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 ZRBIUMBPDMHVHO-XYUBRFHQSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-16-6-3-10-24(34)19(16)12-22(25(35)15-33)31-28(36)27-18-8-4-7-17(18)14-32(27)29(37)23-13-20-21(30-23)9-5-11-26(20)38-2/h5,9,11,13,16-19,22,27,30,33H,3-4,6-8,10,12,14-15H2,1-2H3,(H,31,36)/t16-,17-,18-,19+,22-,27-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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 523.63 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxobutan-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 163456766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).