(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid

C34H32N4O7 — CID 142211157

About (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid

(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 142211157) has the molecular formula C34H32N4O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 142211157
• Molecular Formula: C34H32N4O7
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.23
• IUPAC Name: (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid
• SMILES: O=Cc1ccc(-c2nc3cc(C(=O)N[C@@H](Cc4c[nH]c5ccc(OCC(=O)O)cc45)C(=O)O)ccc3n2C2CCCCC2)cc1
• InChI: InChI=1S/C34H32N4O7/c39-18-20-6-8-21(9-7-20)32-36-28-14-22(10-13-30(28)38(32)24-4-2-1-3-5-24)33(42)37-29(34(43)44)15-23-17-35-27-12-11-25(16-26(23)27)45-19-31(40)41/h6-14,16-18,24,29,35H,1-5,15,19H2,(H,37,42)(H,40,41)(H,43,44)/t29-/m0/s1
• InChIKey: AKXURUWCGVJJED-LJAQVGFWSA-N
• XLogP: 5.39
• TPSA: 163.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid (CID 142211157) is (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid is O=Cc1ccc(-c2nc3cc(C(=O)N[C@@H](Cc4c[nH]c5ccc(OCC(=O)O)cc45)C(=O)O)ccc3n2C2CCCCC2)cc1.

What is the InChIKey of (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid?

The InChIKey is AKXURUWCGVJJED-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H32N4O7/c39-18-20-6-8-21(9-7-20)32-36-28-14-22(10-13-30(28)38(32)24-4-2-1-3-5-24)33(42)37-29(34(43)44)15-23-17-35-27-12-11-25(16-26(23)27)45-19-31(40)41/h6-14,16-18,24,29,35H,1-5,15,19H2,(H,37,42)(H,40,41)(H,43,44)/t29-/m0/s1.

What are the key properties of (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid?

(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 608.65 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 142211157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).