[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22N2O5S — CID 55548485

IUPAC[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1ccc(N2CC(C(=O)OCC(=O)NC(=O)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-30-18-9-7-17(8-10-18)24-13-16(12-21(24)27)22(28)29-14-20(26)23-19(25)11-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,25,26)
InChIKeyZVXIXHHZCCCCMT-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.19
Rot. Bonds7

About [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55548485) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55548485
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1ccc(N2CC(C(=O)OCC(=O)NC(=O)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-30-18-9-7-17(8-10-18)24-13-16(12-21(24)27)22(28)29-14-20(26)23-19(25)11-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,25,26)
InChIKeyZVXIXHHZCCCCMT-UHFFFAOYSA-N
XLogP2.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55546544
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871489
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8015179
[2-(methylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524450
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55547519
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524390
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55546710
[2-(methylamino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524633
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55548485) is [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1ccc(N2CC(C(=O)OCC(=O)NC(=O)Cc3ccccc3)CC2=O)cc1.
What is the InChIKey of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZVXIXHHZCCCCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-30-18-9-7-17(8-10-18)24-13-16(12-21(24)27)22(28)29-14-20(26)23-19(25)11-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,25,26).
What are the key properties of [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55548485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).