2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide

C29H33ClN2O2 — CID 133214644

IUPAC2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCC(C)CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H33ClN2O2/c1-22(2)17-18-31-29(34)27(19-23-9-5-3-6-10-23)32(21-25-13-15-26(30)16-14-25)28(33)20-24-11-7-4-8-12-24/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)
InChIKeyDSZVXLRGXISLLB-UHFFFAOYSA-N
MW477.05 g/mol
LogP5.68
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide (PubChem CID 133214644) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
PubChem CID133214644
Molecular FormulaC29H33ClN2O2
Molecular Weight477.05 g/mol
Exact Mass476.22
IUPAC Name2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCC(C)CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H33ClN2O2/c1-22(2)17-18-31-29(34)27(19-23-9-5-3-6-10-23)32(21-25-13-15-26(30)16-14-25)28(33)20-24-11-7-4-8-12-24/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)
InChIKeyDSZVXLRGXISLLB-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214167
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172122
2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172208
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515476
(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603449
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133215150
N-[(4-chlorophenyl)methyl]-2-methyl-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 133214590
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
2-[benzyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)propanamide
CID 133148978
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214619

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide (CID 133214644) is 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide is CC(C)CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The InChIKey is DSZVXLRGXISLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2/c1-22(2)17-18-31-29(34)27(19-23-9-5-3-6-10-23)32(21-25-13-15-26(30)16-14-25)28(33)20-24-11-7-4-8-12-24/h3-16,22,27H,17-21H2,1-2H3,(H,31,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide has a molecular weight of 477.05 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 133214644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).