2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

C30H34Cl2N2O2S — CID 132628094

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C30H34Cl2N2O2S/c1-4-12-33-30(36)28(16-23-8-6-5-7-9-23)34(18-25-10-11-26(31)17-27(25)32)29(35)20-37-19-24-14-21(2)13-22(3)15-24/h5-11,13-15,17,28H,4,12,16,18-20H2,1-3H3,(H,33,36)
InChIKeyJHUNJMLWARUDDV-UHFFFAOYSA-N
MW557.59 g/mol
LogP7.01
Rot. Bonds12

About 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132628094) has the molecular formula C30H34Cl2N2O2S and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132628094
Molecular FormulaC30H34Cl2N2O2S
Molecular Weight557.59 g/mol
Exact Mass556.17
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C30H34Cl2N2O2S/c1-4-12-33-30(36)28(16-23-8-6-5-7-9-23)34(18-25-10-11-26(31)17-27(25)32)29(35)20-37-19-24-14-21(2)13-22(3)15-24/h5-11,13-15,17,28H,4,12,16,18-20H2,1-3H3,(H,33,36)
InChIKeyJHUNJMLWARUDDV-UHFFFAOYSA-N
XLogP7.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255845
2-[(2-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622489
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628453
2-[(2-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132620533
2-[(2-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623500
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100688172
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133193195
2-[(4-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132620544
(2R)-N-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642468
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100641235

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132628094) is 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is JHUNJMLWARUDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2S/c1-4-12-33-30(36)28(16-23-8-6-5-7-9-23)34(18-25-10-11-26(31)17-27(25)32)29(35)20-37-19-24-14-21(2)13-22(3)15-24/h5-11,13-15,17,28H,4,12,16,18-20H2,1-3H3,(H,33,36).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 557.59 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132628094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).