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

C26H22N4O6 — CID 135543032

IUPAC2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4C(C)=O)c3O)[nH]c2c1
InChIInChI=1S/C26H22N4O6/c1-12(31)15-4-2-3-5-16(15)18-8-14(17(26(35)36)11-22(32)33)9-19(23(18)34)25-29-20-7-6-13(24(27)28)10-21(20)30-25/h2-10,17,34H,11H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
InChIKeyPEBAPLZXXYWDMC-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.73
Rot. Bonds8

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

2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135543032) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135543032
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4C(C)=O)c3O)[nH]c2c1
InChIInChI=1S/C26H22N4O6/c1-12(31)15-4-2-3-5-16(15)18-8-14(17(26(35)36)11-22(32)33)9-19(23(18)34)25-29-20-7-6-13(24(27)28)10-21(20)30-25/h2-10,17,34H,11H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
InChIKeyPEBAPLZXXYWDMC-UHFFFAOYSA-N
XLogP3.73
TPSA190.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135543032) is 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4C(C)=O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is PEBAPLZXXYWDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-12(31)15-4-2-3-5-16(15)18-8-14(17(26(35)36)11-22(32)33)9-19(23(18)34)25-29-20-7-6-13(24(27)28)10-21(20)30-25/h2-10,17,34H,11H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36).
What are the key properties of 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 486.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-acetylphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135543032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).