(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide

C26H33ClN2O2S — CID 100548726

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-19-11-13-21(14-12-19)17-32-18-25(30)29(16-22-7-6-8-23(27)15-22)20(2)26(31)28-24-9-4-3-5-10-24/h6-8,11-15,20,24H,3-5,9-10,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyYBAZHSSDGFOSNX-FQEVSTJZSA-N
MW473.08 g/mol
LogP5.75
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100548726) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100548726
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H33ClN2O2S/c1-19-11-13-21(14-12-19)17-32-18-25(30)29(16-22-7-6-8-23(27)15-22)20(2)26(31)28-24-9-4-3-5-10-24/h6-8,11-15,20,24H,3-5,9-10,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyYBAZHSSDGFOSNX-FQEVSTJZSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100552797
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549008
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615846
(2R)-2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560055
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548704
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132620323
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132618524
2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198226
2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 133193986
N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132613586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (CID 100548726) is (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(CSCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is YBAZHSSDGFOSNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-19-11-13-21(14-12-19)17-32-18-25(30)29(16-22-7-6-8-23(27)15-22)20(2)26(31)28-24-9-4-3-5-10-24/h6-8,11-15,20,24H,3-5,9-10,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 473.08 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100548726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).