(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide

C21H24Cl2N2O2S — CID 100510081

IUPAC(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-12-24-21(27)15(2)25(13-17-18(22)10-7-11-19(17)23)20(26)14-28-16-8-5-4-6-9-16/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)/t15-/m1/s1
InChIKeyMCZHCICQFAKVHI-OAHLLOKOSA-N
MW439.41 g/mol
LogP5.03
Rot. Bonds9

About (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide (PubChem CID 100510081) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
PubChem CID100510081
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC Name(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-12-24-21(27)15(2)25(13-17-18(22)10-7-11-19(17)23)20(26)14-28-16-8-5-4-6-9-16/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)/t15-/m1/s1
InChIKeyMCZHCICQFAKVHI-OAHLLOKOSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 132671853
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132721718
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 100591421
N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3,3-diphenylpropanamide
CID 100514927
2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132683389
(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516266
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100697892
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596535
2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 132666573
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100510261
(2R)-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide
CID 100516598

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide (CID 100510081) is (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1.
What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
The InChIKey is MCZHCICQFAKVHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-3-12-24-21(27)15(2)25(13-17-18(22)10-7-11-19(17)23)20(26)14-28-16-8-5-4-6-9-16/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide?
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide has a molecular weight of 439.41 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100510081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).