[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] (2S)-2-benzamido-4-methylsulfanyl-butanoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] (2S)-2-benzamido-4-methylsulfanyl-butanoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] (2S)-2-benzamido-4-methylsulfanyl-butanoate CAS Name: (2S)-2-benzamido-4-(methylthio)butanoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate Traditional Name: (2S)-2-benzamido-4-(methylthio)butyric acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C23H28N2O4S MolecularWeight: 428.54442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C(CCSC)NC(=O)C2=CC=CC=C2

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)[C@H](CCSC)NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C23H28N2O4S/c1-5-12-25-16(2)14-19(17(25)3)21(26)15-29-23(28)20(11-13-30-4)24-22(27)18-9-7-6-8-10-18/h5-10,14,20H,1,11-13,15H2,2-4H3,(H,24,27)/t20-/m0/s1