(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C35H47N5O6Si — CID 163447665

About (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163447665) has the molecular formula C35H47N5O6Si and a molecular weight of 661.88 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163447665
• Molecular Formula: C35H47N5O6Si
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.33
• IUPAC Name: (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-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]3CCCC3=O)C(=O)c3cncn3COCC[Si](C)(C)C)cc12
• InChI: InChI=1S/C35H47N5O6Si/c1-45-31-13-7-11-26-25(31)17-28(37-26)35(44)40-19-23-9-5-10-24(23)32(40)34(43)38-27(16-22-8-6-12-30(22)41)33(42)29-18-36-20-39(29)21-46-14-15-47(2,3)4/h7,11,13,17-18,20,22-24,27,32,37H,5-6,8-10,12,14-16,19,21H2,1-4H3,(H,38,43)/t22-,23-,24-,27-,32-/m0/s1
• InChIKey: KDKYQQIXXGKGPX-AJUKZNMISA-N
• XLogP: 5.05
• TPSA: 135.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163447665) is (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-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]3CCCC3=O)C(=O)c3cncn3COCC[Si](C)(C)C)cc12.

What is the InChIKey of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is KDKYQQIXXGKGPX-AJUKZNMISA-N. The full InChI is InChI=1S/C35H47N5O6Si/c1-45-31-13-7-11-26-25(31)17-28(37-26)35(44)40-19-23-9-5-10-24(23)32(40)34(43)38-27(16-22-8-6-12-30(22)41)33(42)29-18-36-20-39(29)21-46-14-15-47(2,3)4/h7,11,13,17-18,20,22-24,27,32,37H,5-6,8-10,12,14-16,19,21H2,1-4H3,(H,38,43)/t22-,23-,24-,27-,32-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 661.88 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]-1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163447665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).