(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C29H33ClN2O2 — CID 100603449

IUPAC(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O2/c1-3-4-18-31-29(34)27(19-23-8-6-5-7-9-23)32(21-25-12-10-22(2)11-13-25)28(33)20-24-14-16-26(30)17-15-24/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyXCLABLNZQXIABI-MHZLTWQESA-N
MW477.05 g/mol
LogP5.75
Rot. Bonds11

About (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100603449) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100603449
Molecular FormulaC29H33ClN2O2
Molecular Weight477.05 g/mol
Exact Mass476.22
IUPAC Name(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O2/c1-3-4-18-31-29(34)27(19-23-8-6-5-7-9-23)32(21-25-12-10-22(2)11-13-25)28(33)20-24-14-16-26(30)17-15-24/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyXCLABLNZQXIABI-MHZLTWQESA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.75
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-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]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

2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
(2R)-N-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100606220
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258771
2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132611969
(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694363
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641892
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100606085
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641799
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641788
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133231734

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100603449) is (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is XCLABLNZQXIABI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33ClN2O2/c1-3-4-18-31-29(34)27(19-23-8-6-5-7-9-23)32(21-25-12-10-22(2)11-13-25)28(33)20-24-14-16-26(30)17-15-24/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 477.05 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100603449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).