2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide

C28H30Cl2N2O2S — CID 133255883

IUPAC2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-16-31-28(34)26(19-21-9-5-3-6-10-21)32(20-22-13-14-24(29)25(30)18-22)27(33)15-17-35-23-11-7-4-8-12-23/h3-14,18,26H,2,15-17,19-20H2,1H3,(H,31,34)
InChIKeyAVFAJDDUBKITCH-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.64
Rot. Bonds12

About 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide

2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide (PubChem CID 133255883) has the molecular formula C28H30Cl2N2O2S and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide
PubChem CID133255883
Molecular FormulaC28H30Cl2N2O2S
Molecular Weight529.53 g/mol
Exact Mass528.14
IUPAC Name2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-16-31-28(34)26(19-21-9-5-3-6-10-21)32(20-22-13-14-24(29)25(30)18-22)27(33)15-17-35-23-11-7-4-8-12-23/h3-14,18,26H,2,15-17,19-20H2,1H3,(H,31,34)
InChIKeyAVFAJDDUBKITCH-UHFFFAOYSA-N
XLogP6.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132619577
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626912
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132725430
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132623502
2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133152410
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100726543
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417
2-[(3-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621817
2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255866
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174171

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide (CID 133255883) is 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide?
The InChIKey is AVFAJDDUBKITCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2S/c1-2-16-31-28(34)26(19-21-9-5-3-6-10-21)32(20-22-13-14-24(29)25(30)18-22)27(33)15-17-35-23-11-7-4-8-12-23/h3-14,18,26H,2,15-17,19-20H2,1H3,(H,31,34).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide?
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide has a molecular weight of 529.53 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133255883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).