6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid

C36H43N3O5 — CID 67572277

About 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid

6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid (PubChem CID 67572277) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
• PubChem CID: 67572277
• Molecular Formula: C36H43N3O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.32
• IUPAC Name: 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid
• SMILES: CCCCc1nc2ccc(C(=O)NCCCCCC(=O)O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H43N3O5/c1-5-6-14-32-38-30-21-20-27(34(42)37-22-11-7-8-15-33(40)41)23-31(30)39(32)24-25-16-18-26(19-17-25)28-12-9-10-13-29(28)35(43)44-36(2,3)4/h9-10,12-13,16-21,23H,5-8,11,14-15,22,24H2,1-4H3,(H,37,42)(H,40,41)
• InChIKey: VCNCZQMLCMNGFC-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid (CID 67572277) is 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid is CCCCc1nc2ccc(C(=O)NCCCCCC(=O)O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid?

The InChIKey is VCNCZQMLCMNGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-5-6-14-32-38-30-21-20-27(34(42)37-22-11-7-8-15-33(40)41)23-31(30)39(32)24-25-16-18-26(19-17-25)28-12-9-10-13-29(28)35(43)44-36(2,3)4/h9-10,12-13,16-21,23H,5-8,11,14-15,22,24H2,1-4H3,(H,37,42)(H,40,41).

What are the key properties of 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid?

6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 597.76 g/mol, XLogP of 7.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-butyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 67572277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).