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

C26H21N5O6 — CID 135450117

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C#N)ccc4OC)c3O)[nH]c2c1
InChIInChI=1S/C26H21N5O6/c1-37-21-5-2-12(11-27)6-16(21)17-7-14(15(26(35)36)10-22(32)33)8-18(23(17)34)25-30-19-4-3-13(24(28)29)9-20(19)31-25/h2-9,15,34H,10H2,1H3,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyZIPBJYAJKROKTE-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.41
Rot. Bonds8

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135450117) has the molecular formula C26H21N5O6 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135450117
Molecular FormulaC26H21N5O6
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C#N)ccc4OC)c3O)[nH]c2c1
InChIInChI=1S/C26H21N5O6/c1-37-21-5-2-12(11-27)6-16(21)17-7-14(15(26(35)36)10-22(32)33)8-18(23(17)34)25-30-19-4-3-13(24(28)29)9-20(19)31-25/h2-9,15,34H,10H2,1H3,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyZIPBJYAJKROKTE-UHFFFAOYSA-N
XLogP3.41
TPSA206.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
CID 135559085
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135532902
2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
CID 135452971
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
CID 136614033
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid
CID 10229591
2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 136601484
2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride
CID 42631062
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
CID 137068012
3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid
CID 135539010
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid
CID 135452882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135450117) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C#N)ccc4OC)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is ZIPBJYAJKROKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O6/c1-37-21-5-2-12(11-27)6-16(21)17-7-14(15(26(35)36)10-22(32)33)8-18(23(17)34)25-30-19-4-3-13(24(28)29)9-20(19)31-25/h2-9,15,34H,10H2,1H3,(H3,28,29)(H,30,31)(H,32,33)(H,35,36).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 499.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 6 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)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135450117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).