[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C18H25N3O5S — CID 7429916

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)NC(=O)NC(C)C)c(C)c1
InChIInChI=1S/C18H25N3O5S/c1-11(2)19-18(25)21-15(22)8-26-17(24)10-27-9-16(23)20-14-6-5-12(3)7-13(14)4/h5-7,11H,8-10H2,1-4H3,(H,20,23)(H2,19,21,22,25)
InChIKeyFESIBYVYEGAVFM-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.75
Rot. Bonds8

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7429916) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7429916
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)NC(=O)NC(C)C)c(C)c1
InChIInChI=1S/C18H25N3O5S/c1-11(2)19-18(25)21-15(22)8-26-17(24)10-27-9-16(23)20-14-6-5-12(3)7-13(14)4/h5-7,11H,8-10H2,1-4H3,(H,20,23)(H2,19,21,22,25)
InChIKeyFESIBYVYEGAVFM-UHFFFAOYSA-N
XLogP1.75
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352783
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
ethyl 2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanylacetate
CID 8604529
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465508
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430081
[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429835
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631752
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924160
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465496

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 7429916) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OCC(=O)NC(=O)NC(C)C)c(C)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is FESIBYVYEGAVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-11(2)19-18(25)21-15(22)8-26-17(24)10-27-9-16(23)20-14-6-5-12(3)7-13(14)4/h5-7,11H,8-10H2,1-4H3,(H,20,23)(H2,19,21,22,25).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 395.48 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7429916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).