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

C25H22N4O6 — CID 135453509

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid (PubChem CID 135453509) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid
• PubChem CID: 135453509
• Molecular Formula: C25H22N4O6
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(CO)c4)c3O)[nH]c2c1
• InChI: InChI=1S/C25H22N4O6/c26-23(27)14-4-5-19-20(9-14)29-24(28-19)18-8-15(17(25(34)35)10-21(31)32)7-16(22(18)33)13-3-1-2-12(6-13)11-30/h1-9,17,30,33H,10-11H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
• InChIKey: VJFXQCZDVMQZRU-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 193.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
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-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid (CID 135453509) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid.

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

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

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

The InChIKey is VJFXQCZDVMQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c26-23(27)14-4-5-19-20(9-14)29-24(28-19)18-8-15(17(25(34)35)10-21(31)32)7-16(22(18)33)13-3-1-2-12(6-13)11-30/h1-9,17,30,33H,10-11H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35).

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid has a molecular weight of 474.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid is sourced from PubChem (CID 135453509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).