2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H35ClN2O2S — CID 133171794

IUPAC2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35ClN2O2S/c1-23(2)20-32-30(35)28(19-24-10-5-3-6-11-24)33(21-26-14-9-15-27(31)18-26)29(34)16-17-36-22-25-12-7-4-8-13-25/h3-15,18,23,28H,16-17,19-22H2,1-2H3,(H,32,35)
InChIKeyOEAHMZMIRRHISZ-UHFFFAOYSA-N
MW523.14 g/mol
LogP6.38
Rot. Bonds13

About 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133171794) has the molecular formula C30H35ClN2O2S and a molecular weight of 523.14 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133171794
Molecular FormulaC30H35ClN2O2S
Molecular Weight523.14 g/mol
Exact Mass522.21
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35ClN2O2S/c1-23(2)20-32-30(35)28(19-24-10-5-3-6-11-24)33(21-26-14-9-15-27(31)18-26)29(34)16-17-36-22-25-12-7-4-8-13-25/h3-15,18,23,28H,16-17,19-22H2,1-2H3,(H,32,35)
InChIKeyOEAHMZMIRRHISZ-UHFFFAOYSA-N
XLogP6.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.14
LogP ≤ 56.38
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-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174171
N-[(3-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133171867
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171831
2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196041
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746014
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171878
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227660
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171775
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100663164
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133171794) is 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is OEAHMZMIRRHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2S/c1-23(2)20-32-30(35)28(19-24-10-5-3-6-11-24)33(21-26-14-9-15-27(31)18-26)29(34)16-17-36-22-25-12-7-4-8-13-25/h3-15,18,23,28H,16-17,19-22H2,1-2H3,(H,32,35).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 523.14 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133171794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).