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

C25H19N5O6 — CID 135450094

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135450094) has the molecular formula C25H19N5O6 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
• PubChem CID: 135450094
• Molecular Formula: C25H19N5O6
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C#N)ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C25H19N5O6/c26-10-11-1-4-20(31)15(5-11)16-6-13(14(25(35)36)9-21(32)33)7-17(22(16)34)24-29-18-3-2-12(23(27)28)8-19(18)30-24/h1-8,14,31,34H,9H2,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
• InChIKey: MGVLXIYJTNHUAZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 217.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135450094) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

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

The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C#N)ccc4O)c3O)[nH]c2c1.

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

The InChIKey is MGVLXIYJTNHUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O6/c26-10-11-1-4-20(31)15(5-11)16-6-13(14(25(35)36)9-21(32)33)7-17(22(16)34)24-29-18-3-2-12(23(27)28)8-19(18)30-24/h1-8,14,31,34H,9H2,(H3,27,28)(H,29,30)(H,32,33)(H,35,36).

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 485.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135450094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).