(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide

C27H30N2O2S — CID 100663164

IUPAC(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C27H30N2O2S/c1-28-27(31)25(19-22-11-5-2-6-12-22)29(20-23-13-7-3-8-14-23)26(30)17-18-32-21-24-15-9-4-10-16-24/h2-16,25H,17-21H2,1H3,(H,28,31)/t25-/m1/s1
InChIKeyXYGLXNNHHPOPTP-RUZDIDTESA-N
MW446.62 g/mol
LogP4.70
Rot. Bonds11

About (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide

(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide (PubChem CID 100663164) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
PubChem CID100663164
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C27H30N2O2S/c1-28-27(31)25(19-22-11-5-2-6-12-22)29(20-23-13-7-3-8-14-23)26(30)17-18-32-21-24-15-9-4-10-16-24/h2-16,25H,17-21H2,1H3,(H,28,31)/t25-/m1/s1
InChIKeyXYGLXNNHHPOPTP-RUZDIDTESA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.70
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

2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175824
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100604448
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527377
(2S)-N-methyl-2-[(4-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100683038
2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259209
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196041
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171794
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650111
2-[3-benzylsulfanylpropanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177803
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide (CID 100663164) is (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The InChIKey is XYGLXNNHHPOPTP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-28-27(31)25(19-22-11-5-2-6-12-22)29(20-23-13-7-3-8-14-23)26(30)17-18-32-21-24-15-9-4-10-16-24/h2-16,25H,17-21H2,1H3,(H,28,31)/t25-/m1/s1.
What are the key properties of (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide has a molecular weight of 446.62 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100663164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).