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

C29H32Cl2N2O2S — CID 132625769

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C29H32Cl2N2O2S/c1-4-32-29(35)27(16-22-8-6-5-7-9-22)33(17-23-10-11-25(30)26(31)15-23)28(34)19-36-18-24-13-20(2)12-21(3)14-24/h5-15,27H,4,16-19H2,1-3H3,(H,32,35)
InChIKeyMMNISSHKKCDGOP-UHFFFAOYSA-N
MW543.56 g/mol
LogP6.62
Rot. Bonds11

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

2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132625769) has the molecular formula C29H32Cl2N2O2S and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132625769
Molecular FormulaC29H32Cl2N2O2S
Molecular Weight543.56 g/mol
Exact Mass542.16
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C29H32Cl2N2O2S/c1-4-32-29(35)27(16-22-8-6-5-7-9-22)33(17-23-10-11-25(30)26(31)15-23)28(34)19-36-18-24-13-20(2)12-21(3)14-24/h5-15,27H,4,16-19H2,1-3H3,(H,32,35)
InChIKeyMMNISSHKKCDGOP-UHFFFAOYSA-N
XLogP6.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621382
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259640
2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626918
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255877
2-[(4-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627400
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133207001
(2R)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689071
2-[(2-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622489
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227716
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259639
N-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207004
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100695859

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132625769) is 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is MMNISSHKKCDGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2S/c1-4-32-29(35)27(16-22-8-6-5-7-9-22)33(17-23-10-11-25(30)26(31)15-23)28(34)19-36-18-24-13-20(2)12-21(3)14-24/h5-15,27H,4,16-19H2,1-3H3,(H,32,35).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 543.56 g/mol, XLogP of 6.62, 11 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-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132625769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).