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

C25H22N4O7 — CID 135532902

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid (PubChem CID 135532902) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid
• PubChem CID: 135532902
• Molecular Formula: C25H22N4O7
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.15
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CO)ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C25H22N4O7/c26-23(27)12-2-3-18-19(8-12)29-24(28-18)17-7-13(14(25(35)36)9-21(32)33)6-16(22(17)34)15-5-11(10-30)1-4-20(15)31/h1-8,14,30-31,34H,9-10H2,(H3,26,27)(H,28,29)(H,32,33)(H,35,36)
• InChIKey: PYCWYDXFZLREMV-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 213.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	8
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)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid (CID 135532902) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid.

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

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

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

The InChIKey is PYCWYDXFZLREMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O7/c26-23(27)12-2-3-18-19(8-12)29-24(28-18)17-7-13(14(25(35)36)9-21(32)33)6-16(22(17)34)15-5-11(10-30)1-4-20(15)31/h1-8,14,30-31,34H,9-10H2,(H3,26,27)(H,28,29)(H,32,33)(H,35,36).

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid has a molecular weight of 490.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 8 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)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid is sourced from PubChem (CID 135532902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).