[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C21H30N2O4S — CID 7739333

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)NCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H30N2O4S/c1-23(18-10-6-3-7-11-18)20(25)15-28-16-21(26)27-14-19(24)22-13-12-17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H,22,24)
InChIKeyWVESQYLZORIGEB-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.41
Rot. Bonds10

About [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739333) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7739333
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)NCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H30N2O4S/c1-23(18-10-6-3-7-11-18)20(25)15-28-16-21(26)27-14-19(24)22-13-12-17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H,22,24)
InChIKeyWVESQYLZORIGEB-UHFFFAOYSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739318
[2-(3-methylanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739296
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739268
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739332
[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739342
[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739312
[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739338
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739341
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 8601229
2-[azepan-4-yl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 104979582
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466774
N-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-2-phenylacetamide
CID 47128707

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739333) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CN(C(=O)CSCC(=O)OCC(=O)NCCc1ccccc1)C1CCCCC1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is WVESQYLZORIGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-23(18-10-6-3-7-11-18)20(25)15-28-16-21(26)27-14-19(24)22-13-12-17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 406.55 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).