3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid

C27H35N3O4 — CID 118427367

About 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid

3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 118427367) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 118427367
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
• SMILES: CCC(CC)n1c(Cc2ccco2)nc2cc(C(=O)NC(CC3CCCCC3)C(=O)O)ccc21
• InChI: InChI=1S/C27H35N3O4/c1-3-20(4-2)30-24-13-12-19(16-22(24)28-25(30)17-21-11-8-14-34-21)26(31)29-23(27(32)33)15-18-9-6-5-7-10-18/h8,11-14,16,18,20,23H,3-7,9-10,15,17H2,1-2H3,(H,29,31)(H,32,33)
• InChIKey: DAWREZHVCURQNY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid (CID 118427367) is 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid is CCC(CC)n1c(Cc2ccco2)nc2cc(C(=O)NC(CC3CCCCC3)C(=O)O)ccc21.

What is the InChIKey of 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid?

The InChIKey is DAWREZHVCURQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-3-20(4-2)30-24-13-12-19(16-22(24)28-25(30)17-21-11-8-14-34-21)26(31)29-23(27(32)33)15-18-9-6-5-7-10-18/h8,11-14,16,18,20,23H,3-7,9-10,15,17H2,1-2H3,(H,29,31)(H,32,33).

What are the key properties of 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid?

3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118427367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).