(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide

C32H39ClN2O2 — CID 100628158

IUPAC(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C32H39ClN2O2/c1-4-5-20-34-32(37)30(22-26-10-7-6-8-11-26)35(23-27-12-9-13-29(33)21-27)31(36)19-16-25-14-17-28(18-15-25)24(2)3/h6-15,17-18,21,24,30H,4-5,16,19-20,22-23H2,1-3H3,(H,34,37)/t30-/m0/s1
InChIKeyJASXUNXWGIYBHL-PMERELPUSA-N
MW519.13 g/mol
LogP6.95
Rot. Bonds13

About (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100628158) has the molecular formula C32H39ClN2O2 and a molecular weight of 519.13 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID100628158
Molecular FormulaC32H39ClN2O2
Molecular Weight519.13 g/mol
Exact Mass518.27
IUPAC Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C32H39ClN2O2/c1-4-5-20-34-32(37)30(22-26-10-7-6-8-11-26)35(23-27-12-9-13-29(33)21-27)31(36)19-16-25-14-17-28(18-15-25)24(2)3/h6-15,17-18,21,24,30H,4-5,16,19-20,22-23H2,1-3H3,(H,34,37)/t30-/m0/s1
InChIKeyJASXUNXWGIYBHL-PMERELPUSA-N
XLogP6.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.13
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide 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

N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584559
2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206255
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 100629847
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100694403
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133171867

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 100628158) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is JASXUNXWGIYBHL-PMERELPUSA-N. The full InChI is InChI=1S/C32H39ClN2O2/c1-4-5-20-34-32(37)30(22-26-10-7-6-8-11-26)35(23-27-12-9-13-29(33)21-27)31(36)19-16-25-14-17-28(18-15-25)24(2)3/h6-15,17-18,21,24,30H,4-5,16,19-20,22-23H2,1-3H3,(H,34,37)/t30-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 519.13 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100628158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).