(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid

C24H19FN4O5 — CID 6419216

IUPAC(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc([C@@H](CC(=O)O)C(=O)O)cc(-c3ccccc3F)c1O)N=2
InChIInChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/t14-,23?/m1/s1
InChIKeyJRNTZSMYJQPJFE-PDNQZYNLSA-N
MW462.44 g/mol
LogP2.08
Rot. Bonds7

About (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid

(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 6419216) has the molecular formula C24H19FN4O5 and a molecular weight of 462.44 g/mol. Its IUPAC name is (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID6419216
Molecular FormulaC24H19FN4O5
Molecular Weight462.44 g/mol
Exact Mass462.13
IUPAC Name(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc([C@@H](CC(=O)O)C(=O)O)cc(-c3ccccc3F)c1O)N=2
InChIInChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/t14-,23?/m1/s1
InChIKeyJRNTZSMYJQPJFE-PDNQZYNLSA-N
XLogP2.08
TPSA169.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]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

Related Compounds

2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]butanedioic acid
CID 10229591
(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-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
CID 136614033
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-(2-fluorophenyl)butanedioic acid
CID 50990542
(3S)-3-amino-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135365867
4-amino-4-imino-2-phenylbutanoic acid
CID 139654605
2-phenylbutanedioic acid
CID 161009404
europium;tris(2-phenylbutanedioic acid)
CID 156846982
3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
CID 82253267

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid (CID 6419216) is (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc([C@@H](CC(=O)O)C(=O)O)cc(-c3ccccc3F)c1O)N=2.
What is the InChIKey of (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is JRNTZSMYJQPJFE-PDNQZYNLSA-N. The full InChI is InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/t14-,23?/m1/s1.
What are the key properties of (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid?
(2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 462.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 6419216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).