(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid

C24H26ClN3O3 — CID 59972939

IUPAC(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid
SMILESO=C(C[C@@H](CC1CCCCC1)C(=O)O)Nc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H26ClN3O3/c25-18-8-11-20-21(14-18)28-23(27-20)16-6-9-19(10-7-16)26-22(29)13-17(24(30)31)12-15-4-2-1-3-5-15/h6-11,14-15,17H,1-5,12-13H2,(H,26,29)(H,27,28)(H,30,31)/t17-/m1/s1
InChIKeyYIDYNHQCDVFKKG-QGZVFWFLSA-N
MW439.94 g/mol
LogP5.88
Rot. Bonds7

About (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid

(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid (PubChem CID 59972939) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid
PubChem CID59972939
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid
SMILESO=C(C[C@@H](CC1CCCCC1)C(=O)O)Nc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H26ClN3O3/c25-18-8-11-20-21(14-18)28-23(27-20)16-6-9-19(10-7-16)26-22(29)13-17(24(30)31)12-15-4-2-1-3-5-15/h6-11,14-15,17H,1-5,12-13H2,(H,26,29)(H,27,28)(H,30,31)/t17-/m1/s1
InChIKeyYIDYNHQCDVFKKG-QGZVFWFLSA-N
XLogP5.88
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid 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)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid (CID 59972939) is (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid is O=C(C[C@@H](CC1CCCCC1)C(=O)O)Nc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1.
What is the InChIKey of (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid?
The InChIKey is YIDYNHQCDVFKKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-18-8-11-20-21(14-18)28-23(27-20)16-6-9-19(10-7-16)26-22(29)13-17(24(30)31)12-15-4-2-1-3-5-15/h6-11,14-15,17H,1-5,12-13H2,(H,26,29)(H,27,28)(H,30,31)/t17-/m1/s1.
What are the key properties of (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid?
(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid has a molecular weight of 439.94 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)anilino]-2-(cyclohexylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 59972939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).