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

C24H20N4O5 — CID 135559085

IUPAC(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C24H20N4O5/c25-22(26)13-6-7-18-19(10-13)28-23(27-18)17-9-14(16(24(32)33)11-20(29)30)8-15(21(17)31)12-4-2-1-3-5-12/h1-10,16,31H,11H2,(H3,25,26)(H,27,28)(H,29,30)(H,32,33)/t16-/m1/s1
InChIKeyFXLFNEVHWHPROF-MRXNPFEDSA-N
MW444.45 g/mol
LogP3.53
Rot. Bonds7

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

(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid (PubChem CID 135559085) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
PubChem CID135559085
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C24H20N4O5/c25-22(26)13-6-7-18-19(10-13)28-23(27-18)17-9-14(16(24(32)33)11-20(29)30)8-15(21(17)31)12-4-2-1-3-5-12/h1-10,16,31H,11H2,(H3,25,26)(H,27,28)(H,29,30)(H,32,33)/t16-/m1/s1
InChIKeyFXLFNEVHWHPROF-MRXNPFEDSA-N
XLogP3.53
TPSA173.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 53.53
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)-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-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450117
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
CID 136614033
3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid
CID 135539010
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 136601484
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
CID 135980593
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-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
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 (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?
The IUPAC name of (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid (CID 135559085) is (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid.
What is the SMILES notation for (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?
The canonical SMILES for (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)[nH]c2c1.
What is the InChIKey of (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?
The InChIKey is FXLFNEVHWHPROF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20N4O5/c25-22(26)13-6-7-18-19(10-13)28-23(27-18)17-9-14(16(24(32)33)11-20(29)30)8-15(21(17)31)12-4-2-1-3-5-12/h1-10,16,31H,11H2,(H3,25,26)(H,27,28)(H,29,30)(H,32,33)/t16-/m1/s1.
What are the key properties of (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid?
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid has a molecular weight of 444.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid is sourced from PubChem (CID 135559085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).