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

C26H22N4O6 — CID 135530568

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

2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135530568) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
• PubChem CID: 135530568
• Molecular Formula: C26H22N4O6
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.15
• IUPAC Name: 2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(C)=O)c4)c3O)[nH]c2c1
• InChI: InChI=1S/C26H22N4O6/c1-12(31)13-3-2-4-14(7-13)17-8-16(18(26(35)36)11-22(32)33)9-19(23(17)34)25-29-20-6-5-15(24(27)28)10-21(20)30-25/h2-10,18,34H,11H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
• InChIKey: YZJXJVFIOXDWAC-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 190.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?

The IUPAC name of 2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135530568) is 2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

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

The canonical SMILES for 2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(C)=O)c4)c3O)[nH]c2c1.

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

The InChIKey is YZJXJVFIOXDWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-12(31)13-3-2-4-14(7-13)17-8-16(18(26(35)36)11-22(32)33)9-19(23(17)34)25-29-20-6-5-15(24(27)28)10-21(20)30-25/h2-10,18,34H,11H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36).

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

2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 486.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135530568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).