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

C24H21FN4O4 — CID 135434110

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C24H21FN4O4/c1-24(2,23(32)33)12-8-15(14-10-13(25)4-6-19(14)30)20(31)16(9-12)22-28-17-5-3-11(21(26)27)7-18(17)29-22/h3-10,30-31H,1-2H3,(H3,26,27)(H,28,29)(H,32,33)
InChIKeyUQVPDLYBYYSCJU-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.09
Rot. Bonds5

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid (PubChem CID 135434110) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
PubChem CID135434110
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C24H21FN4O4/c1-24(2,23(32)33)12-8-15(14-10-13(25)4-6-19(14)30)20(31)16(9-12)22-28-17-5-3-11(21(26)27)7-18(17)29-22/h3-10,30-31H,1-2H3,(H3,26,27)(H,28,29)(H,32,33)
InChIKeyUQVPDLYBYYSCJU-UHFFFAOYSA-N
XLogP4.09
TPSA156.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid
CID 135452882
(2R,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2,3-dihydroxybutanamide
CID 135414301
(2S)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-2-hydroxybutanamide;(2S,3R)-N-[[3-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]methyl]-3-hydroxy-2-methylbutanamide;bis(2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-[(2-methylpropanoylamino)methyl]phenyl]phenyl]-2-methylpropanamide)
CID 159073082
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
CID 137068012
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135532902
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
CID 136614033
1-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 142904975
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
CID 135559085
4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid
CID 160697407
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 136601484
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid (CID 135434110) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
The InChIKey is UQVPDLYBYYSCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-24(2,23(32)33)12-8-15(14-10-13(25)4-6-19(14)30)20(31)16(9-12)22-28-17-5-3-11(21(26)27)7-18(17)29-22/h3-10,30-31H,1-2H3,(H3,26,27)(H,28,29)(H,32,33).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 448.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 135434110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).