2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid

C30H30N4O5 — CID 22669216

About 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid

2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid (PubChem CID 22669216) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid
• PubChem CID: 22669216
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid
• SMILES: Cn1cc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)c2cc(O)ccc21
• InChI: InChI=1S/C30H30N4O5/c1-33-16-20(23-15-22(35)8-10-26(23)33)14-25(30(37)38)32-29(36)18-7-9-27-24(13-18)31-28(19-11-12-39-17-19)34(27)21-5-3-2-4-6-21/h7-13,15-17,21,25,35H,2-6,14H2,1H3,(H,32,36)(H,37,38)
• InChIKey: IGGHJVGXKNQTTB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid?

The IUPAC name of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid (CID 22669216) is 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid?

The canonical SMILES for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid is Cn1cc(CC(NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)c2cc(O)ccc21.

What is the InChIKey of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid?

The InChIKey is IGGHJVGXKNQTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-33-16-20(23-15-22(35)8-10-26(23)33)14-25(30(37)38)32-29(36)18-7-9-27-24(13-18)31-28(19-11-12-39-17-19)34(27)21-5-3-2-4-6-21/h7-13,15-17,21,25,35H,2-6,14H2,1H3,(H,32,36)(H,37,38).

What are the key properties of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid?

2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 22669216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).