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

C33H36N4O5 — CID 3012672

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

3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid (PubChem CID 3012672) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid
• PubChem CID: 3012672
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid
• SMILES: O=C(O)CCc1cccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)c1
• InChI: InChI=1S/C33H36N4O5/c38-29(39)14-11-22-7-6-8-25(19-22)34-32(41)33(16-4-5-17-33)36-31(40)23-12-13-28-27(20-23)35-30(24-15-18-42-21-24)37(28)26-9-2-1-3-10-26/h6-8,12-13,15,18-21,26H,1-5,9-11,14,16-17H2,(H,34,41)(H,36,40)(H,38,39)
• InChIKey: JJMXSXPOLAFVGE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid (CID 3012672) is 3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)c1.

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

The InChIKey is JJMXSXPOLAFVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c38-29(39)14-11-22-7-6-8-25(19-22)34-32(41)33(16-4-5-17-33)36-31(40)23-12-13-28-27(20-23)35-30(24-15-18-42-21-24)37(28)26-9-2-1-3-10-26/h6-8,12-13,15,18-21,26H,1-5,9-11,14,16-17H2,(H,34,41)(H,36,40)(H,38,39).

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

3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 3012672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).