3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C36H41N5O6 — CID 59948233

About 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59948233) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 59948233
• Molecular Formula: C36H41N5O6
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.31
• IUPAC Name: 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CC(c1nc2ccccc2[nH]1)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C36H41N5O6/c1-24(33-38-29-13-7-8-14-30(29)39-33)41(32(42)20-17-25-9-5-6-10-25)22-26-15-18-28(19-16-26)34(43)37-21-31(35(44)45)40-36(46)47-23-27-11-3-2-4-12-27/h2-4,7-8,11-16,18-19,24-25,31H,5-6,9-10,17,20-23H2,1H3,(H,37,43)(H,38,39)(H,40,46)(H,44,45)
• InChIKey: DPDPNEJOWFBNGF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 153.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59948233) is 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

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

The canonical SMILES for 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(c1nc2ccccc2[nH]1)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)C(=O)CCC1CCCC1.

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

The InChIKey is DPDPNEJOWFBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-24(33-38-29-13-7-8-14-30(29)39-33)41(32(42)20-17-25-9-5-6-10-25)22-26-15-18-28(19-16-26)34(43)37-21-31(35(44)45)40-36(46)47-23-27-11-3-2-4-12-27/h2-4,7-8,11-16,18-19,24-25,31H,5-6,9-10,17,20-23H2,1H3,(H,37,43)(H,38,39)(H,40,46)(H,44,45).

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

3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 639.75 g/mol, XLogP of 5.73, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).