methyl 7-[(5R)-2-oxidanylidene-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoate

Systemtic Name: methyl 7-[(5R)-2-oxidanylidene-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoate Openeye Name: methyl 7-[(5R)-2-oxo-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoate CAS Name: 7-[(5R)-2-oxo-5-[[(phenethylamino)-sulfanylidenemethoxy]methyl]-1-pyrrolidinyl]-5-heptynoic acid methyl ester IUPAC Name: methyl 7-[(5R)-2-oxo-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoate Traditional Name: 7-[(5R)-2-keto-5-(phenethylthiocarbamoyloxymethyl)pyrrolidino]hept-5-ynoic acid methyl ester Formula: C22H28N2O4S MolecularWeight: 416.53372

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCC#CCN1C(CCC1=O)COC(=S)NCCC2=CC=CC=C2

Isomeric SMILES

COC(=O)CCCC#CCN1[C@H](CCC1=O)COC(=S)NCCC2=CC=CC=C2

InChI

InChI=1S/C22H28N2O4S/c1-27-21(26)11-7-2-3-8-16-24-19(12-13-20(24)25)17-28-22(29)23-15-14-18-9-5-4-6-10-18/h4-6,9-10,19H,2,7,11-17H2,1H3,(H,23,29)/t19-/m1/s1