2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid

C24H20N4O5 — CID 135559104

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid (PubChem CID 135559104) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
• PubChem CID: 135559104
• Molecular Formula: C24H20N4O5
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)[nH]c2c1
• InChI: InChI=1S/C24H20N4O5/c25-22(26)13-6-7-18-19(10-13)28-23(27-18)17-9-14(16(24(32)33)11-20(29)30)8-15(21(17)31)12-4-2-1-3-5-12/h1-10,16,31H,11H2,(H3,25,26)(H,27,28)(H,29,30)(H,32,33)
• InChIKey: FXLFNEVHWHPROF-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 173.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid (CID 135559104) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid.

What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?

The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)[nH]c2c1.

What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?

The InChIKey is FXLFNEVHWHPROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c25-22(26)13-6-7-18-19(10-13)28-23(27-18)17-9-14(16(24(32)33)11-20(29)30)8-15(21(17)31)12-4-2-1-3-5-12/h1-10,16,31H,11H2,(H3,25,26)(H,27,28)(H,29,30)(H,32,33).

What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid has a molecular weight of 444.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid is sourced from PubChem (CID 135559104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).