(2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide

C31H29ClN2O3 — CID 2440272

IUPAC(2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide
SMILESCc1cc(C(=O)C[C@H](C(=O)Nc2ccccc2)C(=O)c2ccccc2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN2O3/c1-21-19-27(22(2)34(21)18-17-23-13-15-25(32)16-14-23)29(35)20-28(30(36)24-9-5-3-6-10-24)31(37)33-26-11-7-4-8-12-26/h3-16,19,28H,17-18,20H2,1-2H3,(H,33,37)/t28-/m0/s1
InChIKeyTZAFMXOMBGLVAB-NDEPHWFRSA-N
MW513.04 g/mol
LogP6.71
Rot. Bonds10

About (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide

(2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide (PubChem CID 2440272) has the molecular formula C31H29ClN2O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide
PubChem CID2440272
Molecular FormulaC31H29ClN2O3
Molecular Weight513.04 g/mol
Exact Mass512.19
IUPAC Name(2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide
SMILESCc1cc(C(=O)C[C@H](C(=O)Nc2ccccc2)C(=O)c2ccccc2)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN2O3/c1-21-19-27(22(2)34(21)18-17-23-13-15-25(32)16-14-23)29(35)20-28(30(36)24-9-5-3-6-10-24)31(37)33-26-11-7-4-8-12-26/h3-16,19,28H,17-18,20H2,1-2H3,(H,33,37)/t28-/m0/s1
InChIKeyTZAFMXOMBGLVAB-NDEPHWFRSA-N
XLogP6.71
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide 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 (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide?
The IUPAC name of (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide (CID 2440272) is (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide is Cc1cc(C(=O)C[C@H](C(=O)Nc2ccccc2)C(=O)c2ccccc2)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide?
The InChIKey is TZAFMXOMBGLVAB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H29ClN2O3/c1-21-19-27(22(2)34(21)18-17-23-13-15-25(32)16-14-23)29(35)20-28(30(36)24-9-5-3-6-10-24)31(37)33-26-11-7-4-8-12-26/h3-16,19,28H,17-18,20H2,1-2H3,(H,33,37)/t28-/m0/s1.
What are the key properties of (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide?
(2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide has a molecular weight of 513.04 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzoyl-4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 2440272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).