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

C24H18N4O5-2 — CID 135559084

IUPAC(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate
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)/p-2/t16-/m1/s1
InChIKeyFXLFNEVHWHPROF-MRXNPFEDSA-L
MW442.43 g/mol
LogP0.86
Rot. Bonds7

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

(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate (PubChem CID 135559084) has the molecular formula C24H18N4O5-2 and a molecular weight of 442.43 g/mol. Its IUPAC name is (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate.

Molecular Properties

Compound Name(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate
PubChem CID135559084
Molecular FormulaC24H18N4O5-2
Molecular Weight442.43 g/mol
Exact Mass442.13
IUPAC Name(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate
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)/p-2/t16-/m1/s1
InChIKeyFXLFNEVHWHPROF-MRXNPFEDSA-L
XLogP0.86
TPSA179.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate?
The IUPAC name of (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate (CID 135559084) is (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate.
What is the SMILES notation for (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate?
The canonical SMILES for (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate 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]butanedioate?
The InChIKey is FXLFNEVHWHPROF-MRXNPFEDSA-L. 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)/p-2/t16-/m1/s1.
What are the key properties of (2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate?
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioate has a molecular weight of 442.43 g/mol, XLogP of 0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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]butanedioate is sourced from PubChem (CID 135559084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).