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

C24H20N4O6 — CID 135532851

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid (PubChem CID 135532851) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid
• PubChem CID: 135532851
• Molecular Formula: C24H20N4O6
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(O)c4)c3O)[nH]c2c1
• InChI: InChI=1S/C24H20N4O6/c25-22(26)12-4-5-18-19(9-12)28-23(27-18)17-8-13(16(24(33)34)10-20(30)31)7-15(21(17)32)11-2-1-3-14(29)6-11/h1-9,16,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34)
• InChIKey: AQESQZZCMQJOJU-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 193.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	3.24
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-hydroxyphenyl)phenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid (CID 135532851) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid.

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

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

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

The InChIKey is AQESQZZCMQJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6/c25-22(26)12-4-5-18-19(9-12)28-23(27-18)17-8-13(16(24(33)34)10-20(30)31)7-15(21(17)32)11-2-1-3-14(29)6-11/h1-9,16,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34).

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]butanedioic acid has a molecular weight of 460.45 g/mol, XLogP of 3.24, 7 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-hydroxyphenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135532851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).