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

C24H20N4O6 — CID 135530536

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4O)c3O)[nH]c2c1
InChIInChI=1S/C24H20N4O6/c25-22(26)11-5-6-17-18(9-11)28-23(27-17)16-8-12(14(24(33)34)10-20(30)31)7-15(21(16)32)13-3-1-2-4-19(13)29/h1-9,14,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34)
InChIKeyZWPGTVHFMUKOEV-UHFFFAOYSA-N
MW460.45 g/mol
LogP3.24
Rot. Bonds7

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid (PubChem CID 135530536) 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-(2-hydroxyphenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid
PubChem CID135530536
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4O)c3O)[nH]c2c1
InChIInChI=1S/C24H20N4O6/c25-22(26)11-5-6-17-18(9-11)28-23(27-17)16-8-12(14(24(33)34)10-20(30)31)7-15(21(16)32)13-3-1-2-4-19(13)29/h1-9,14,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34)
InChIKeyZWPGTVHFMUKOEV-UHFFFAOYSA-N
XLogP3.24
TPSA193.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 53.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid (CID 135530536) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid?
The InChIKey is ZWPGTVHFMUKOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6/c25-22(26)11-5-6-17-18(9-11)28-23(27-17)16-8-12(14(24(33)34)10-20(30)31)7-15(21(16)32)13-3-1-2-4-19(13)29/h1-9,14,29,32H,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-(2-hydroxyphenyl)phenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-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-(2-hydroxyphenyl)phenyl]butanedioic acid is sourced from PubChem (CID 135530536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).