N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide

C27H36N2O2S — CID 132613191

IUPACN-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccccc1CSCC(=O)N(CCc1ccccc1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C27H36N2O2S/c1-21-11-9-10-14-24(21)19-32-20-26(30)29(18-17-23-12-5-3-6-13-23)22(2)27(31)28-25-15-7-4-8-16-25/h3,5-6,9-14,22,25H,4,7-8,15-20H2,1-2H3,(H,28,31)
InChIKeyYJAKHRVLFOTUSO-UHFFFAOYSA-N
MW452.66 g/mol
LogP5.14
Rot. Bonds10

About N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide

N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132613191) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132613191
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC NameN-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccccc1CSCC(=O)N(CCc1ccccc1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C27H36N2O2S/c1-21-11-9-10-14-24(21)19-32-20-26(30)29(18-17-23-12-5-3-6-13-23)22(2)27(31)28-25-15-7-4-8-16-25/h3,5-6,9-14,22,25H,4,7-8,15-20H2,1-2H3,(H,28,31)
InChIKeyYJAKHRVLFOTUSO-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 100516935
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548704
2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132664204
2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132615881
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613418
(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571629
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]propanamide
CID 100516837
(2R)-N-cyclohexyl-2-[2-phenylethyl(3-phenylpropanoyl)amino]propanamide
CID 100517141
(2R)-N-cyclohexyl-2-[2-phenylethyl(propanoyl)amino]propanamide
CID 100521838
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517182
N-cyclohexyl-2-[[2-(3,4-dimethylphenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132947782
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132611630

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide (CID 132613191) is N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide is Cc1ccccc1CSCC(=O)N(CCc1ccccc1)C(C)C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is YJAKHRVLFOTUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-21-11-9-10-14-24(21)19-32-20-26(30)29(18-17-23-12-5-3-6-13-23)22(2)27(31)28-25-15-7-4-8-16-25/h3,5-6,9-14,22,25H,4,7-8,15-20H2,1-2H3,(H,28,31).
What are the key properties of N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 452.66 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132613191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).