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

C31H38N2O2S — CID 100604448

IUPAC(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C31H38N2O2S/c1-3-4-20-32-31(35)29(22-26-11-7-5-8-12-26)33(23-27-17-15-25(2)16-18-27)30(34)19-21-36-24-28-13-9-6-10-14-28/h5-18,29H,3-4,19-24H2,1-2H3,(H,32,35)/t29-/m0/s1
InChIKeyWKQXWEQTCAUVEH-LJAQVGFWSA-N
MW502.72 g/mol
LogP6.17
Rot. Bonds14

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

(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100604448) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100604448
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC Name(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C31H38N2O2S/c1-3-4-20-32-31(35)29(22-26-11-7-5-8-12-26)33(23-27-17-15-25(2)16-18-27)30(34)19-21-36-24-28-13-9-6-10-14-28/h5-18,29H,3-4,19-24H2,1-2H3,(H,32,35)/t29-/m0/s1
InChIKeyWKQXWEQTCAUVEH-LJAQVGFWSA-N
XLogP6.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.17
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
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796
(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100606085
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402
(2R)-N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598963
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100663164
2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133152410
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133207001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100604448) is (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is WKQXWEQTCAUVEH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-3-4-20-32-31(35)29(22-26-11-7-5-8-12-26)33(23-27-17-15-25(2)16-18-27)30(34)19-21-36-24-28-13-9-6-10-14-28/h5-18,29H,3-4,19-24H2,1-2H3,(H,32,35)/t29-/m0/s1.
What are the key properties of (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 502.72 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100604448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).