3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C34H38N6O5S — CID 59948287

About 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59948287) has the molecular formula C34H38N6O5S and a molecular weight of 642.78 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 59948287
• Molecular Formula: C34H38N6O5S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.26
• IUPAC Name: 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=S)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C34H38N6O5S/c41-31(35-19-29(32(42)43)39-34(44)45-22-24-9-3-1-4-10-24)25-17-15-23(16-18-25)20-40(33(46)36-26-11-5-2-6-12-26)21-30-37-27-13-7-8-14-28(27)38-30/h1,3-4,7-10,13-18,26,29H,2,5-6,11-12,19-22H2,(H,35,41)(H,36,46)(H,37,38)(H,39,44)(H,42,43)
• InChIKey: AMEXTMCFLZDKIX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 148.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59948287) is 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=S)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1.

What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is AMEXTMCFLZDKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5S/c41-31(35-19-29(32(42)43)39-34(44)45-22-24-9-3-1-4-10-24)25-17-15-23(16-18-25)20-40(33(46)36-26-11-5-2-6-12-26)21-30-37-27-13-7-8-14-28(27)38-30/h1,3-4,7-10,13-18,26,29H,2,5-6,11-12,19-22H2,(H,35,41)(H,36,46)(H,37,38)(H,39,44)(H,42,43).

What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 642.78 g/mol, XLogP of 4.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).