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

C32H38N2O2S — CID 133175824

IUPAC2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C32H38N2O2S/c35-31(21-22-37-25-28-17-9-3-10-18-28)34(24-27-15-7-2-8-16-27)30(23-26-13-5-1-6-14-26)32(36)33-29-19-11-4-12-20-29/h1-3,5-10,13-18,29-30H,4,11-12,19-25H2,(H,33,36)
InChIKeyTWWHSJAZSLWLHC-UHFFFAOYSA-N
MW514.74 g/mol
LogP6.40
Rot. Bonds12

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

2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175824) has the molecular formula C32H38N2O2S and a molecular weight of 514.74 g/mol. Its IUPAC name is 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175824
Molecular FormulaC32H38N2O2S
Molecular Weight514.74 g/mol
Exact Mass514.27
IUPAC Name2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C32H38N2O2S/c35-31(21-22-37-25-28-17-9-3-10-18-28)34(24-27-15-7-2-8-16-27)30(23-26-13-5-1-6-14-26)32(36)33-29-19-11-4-12-20-29/h1-3,5-10,13-18,29-30H,4,11-12,19-25H2,(H,33,36)
InChIKeyTWWHSJAZSLWLHC-UHFFFAOYSA-N
XLogP6.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 56.40
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-[3-benzylsulfanylpropanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177803
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662458
(2R)-2-[benzyl(3-phenylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571887
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633275
(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633822
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100663164
2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132615006
2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248848
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711
N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide
CID 133248856

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175824) is 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is TWWHSJAZSLWLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2S/c35-31(21-22-37-25-28-17-9-3-10-18-28)34(24-27-15-7-2-8-16-27)30(23-26-13-5-1-6-14-26)32(36)33-29-19-11-4-12-20-29/h1-3,5-10,13-18,29-30H,4,11-12,19-25H2,(H,33,36).
What are the key properties of 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide?
2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 514.74 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).