2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide

C29H34N2O2S — CID 133152410

IUPAC2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C29H34N2O2S/c1-2-3-20-30-29(33)27(22-24-13-7-4-8-14-24)31(23-25-15-9-5-10-16-25)28(32)19-21-34-26-17-11-6-12-18-26/h4-18,27H,2-3,19-23H2,1H3,(H,30,33)
InChIKeyPDPMWWVGZPOKHY-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.73
Rot. Bonds13

About 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide

2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152410) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
PubChem CID133152410
Molecular FormulaC29H34N2O2S
Molecular Weight474.67 g/mol
Exact Mass474.23
IUPAC Name2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C29H34N2O2S/c1-2-3-20-30-29(33)27(22-24-13-7-4-8-14-24)31(23-25-15-9-5-10-16-25)28(32)19-21-34-26-17-11-6-12-18-26/h4-18,27H,2-3,19-23H2,1H3,(H,30,33)
InChIKeyPDPMWWVGZPOKHY-UHFFFAOYSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100606863
(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591867
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]butanamide
CID 100651815
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide
CID 133255883
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100604448

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide (CID 133152410) is 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSc1ccccc1.
What is the InChIKey of 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The InChIKey is PDPMWWVGZPOKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-2-3-20-30-29(33)27(22-24-13-7-4-8-14-24)31(23-25-15-9-5-10-16-25)28(32)19-21-34-26-17-11-6-12-18-26/h4-18,27H,2-3,19-23H2,1H3,(H,30,33).
What are the key properties of 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide has a molecular weight of 474.67 g/mol, XLogP of 5.73, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).