[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H28Cl2N2O4S — CID 55324669

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NCC1CCCCC1
InChIInChI=1S/C21H28Cl2N2O4S/c1-30-10-9-18(25-20(27)16-8-7-15(22)11-17(16)23)21(28)29-13-19(26)24-12-14-5-3-2-4-6-14/h7-8,11,14,18H,2-6,9-10,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeySMDKHPOZOXACDK-UHFFFAOYSA-N
MW475.44 g/mol
LogP4.08
Rot. Bonds10

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55324669) has the molecular formula C21H28Cl2N2O4S and a molecular weight of 475.44 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55324669
Molecular FormulaC21H28Cl2N2O4S
Molecular Weight475.44 g/mol
Exact Mass474.11
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NCC1CCCCC1
InChIInChI=1S/C21H28Cl2N2O4S/c1-30-10-9-18(25-20(27)16-8-7-15(22)11-17(16)23)21(28)29-13-19(26)24-12-14-5-3-2-4-6-14/h7-8,11,14,18H,2-6,9-10,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeySMDKHPOZOXACDK-UHFFFAOYSA-N
XLogP4.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 25340029
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982790
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324394
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843883
2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55408233
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
[2-(3-ethylanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324291
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 119412627
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55324669) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is SMDKHPOZOXACDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4S/c1-30-10-9-18(25-20(27)16-8-7-15(22)11-17(16)23)21(28)29-13-19(26)24-12-14-5-3-2-4-6-14/h7-8,11,14,18H,2-6,9-10,12-13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 475.44 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55324669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).