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

C24H19N5O8 — CID 135543057

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid (PubChem CID 135543057) has the molecular formula C24H19N5O8 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid
• PubChem CID: 135543057
• Molecular Formula: C24H19N5O8
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc([N+](=O)[O-])ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C24H19N5O8/c25-22(26)10-1-3-17-18(7-10)28-23(27-17)16-6-11(13(24(34)35)9-20(31)32)5-15(21(16)33)14-8-12(29(36)37)2-4-19(14)30/h1-8,13,30,33H,9H2,(H3,25,26)(H,27,28)(H,31,32)(H,34,35)
• InChIKey: QULCDCSDZRDMGW-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 236.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)phenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid (CID 135543057) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid.

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

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

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

The InChIKey is QULCDCSDZRDMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O8/c25-22(26)10-1-3-17-18(7-10)28-23(27-17)16-6-11(13(24(34)35)9-20(31)32)5-15(21(16)33)14-8-12(29(36)37)2-4-19(14)30/h1-8,13,30,33H,9H2,(H3,25,26)(H,27,28)(H,31,32)(H,34,35).

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-nitrophenyl)phenyl]butanedioic acid has a molecular weight of 505.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 7 hydrogen bond donors, and 8 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-nitrophenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135543057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).