(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C23H28Cl2N2O2S — CID 100536006

IUPAC(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2S/c1-3-12-26-23(29)17(2)27(13-11-18-7-5-4-6-8-18)22(28)16-30-15-19-9-10-20(24)21(25)14-19/h4-10,14,17H,3,11-13,15-16H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyNTDFWOKGWQSSEW-QGZVFWFLSA-N
MW467.46 g/mol
LogP5.21
Rot. Bonds11

About (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100536006) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100536006
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC Name(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2S/c1-3-12-26-23(29)17(2)27(13-11-18-7-5-4-6-8-18)22(28)16-30-15-19-9-10-20(24)21(25)14-19/h4-10,14,17H,3,11-13,15-16H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyNTDFWOKGWQSSEW-QGZVFWFLSA-N
XLogP5.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide with MolForge

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Related Compounds

2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132668019
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530079
2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132664204
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522597
N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132710628
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132667719
(2S)-2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100523020
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
CID 132721655
N-tert-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132618766
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133262333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100536006) is (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is NTDFWOKGWQSSEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2S/c1-3-12-26-23(29)17(2)27(13-11-18-7-5-4-6-8-18)22(28)16-30-15-19-9-10-20(24)21(25)14-19/h4-10,14,17H,3,11-13,15-16H2,1-2H3,(H,26,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 467.46 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100536006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).