prop-2-enyl 4-(2-oxidanylidene-2-phenylmethoxy-ethyl)-2-pyrrolidin-2-ylcarbonyl-4-sulfanyl-piperazin-4-ium-1-carboxylate

Systemtic Name: prop-2-enyl 4-(2-oxidanylidene-2-phenylmethoxy-ethyl)-2-pyrrolidin-2-ylcarbonyl-4-sulfanyl-piperazin-4-ium-1-carboxylate Openeye Name: allyl 4-(2-benzyloxy-2-oxo-ethyl)-2-(pyrrolidine-2-carbonyl)-4-sulfanyl-piperazin-4-ium-1-carboxylate CAS Name: 4-mercapto-4-(2-oxo-2-phenylmethoxyethyl)-2-[oxo(2-pyrrolidinyl)methyl]-1-piperazin-4-iumcarboxylic acid prop-2-enyl ester IUPAC Name: prop-2-enyl 4-(2-oxo-2-phenylmethoxyethyl)-2-(pyrrolidine-2-carbonyl)-4-sulfanylpiperazin-4-ium-1-carboxylate Traditional Name: 4-(2-benzoxy-2-keto-ethyl)-4-mercapto-2-prolyl-piperazin-4-ium-1-carboxylic acid allyl ester Formula: C22H30N3O5S+ MolecularWeight: 448.5557

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC(=O)N1CC[N+](CC1C(=O)C2CCCN2)(CC(=O)OCC3=CC=CC=C3)S

Isomeric SMILES

C=CCOC(=O)N1CC[N+](CC1C(=O)C2CCCN2)(CC(=O)OCC3=CC=CC=C3)S

InChI

InChI=1S/C22H30N3O5S/c1-2-13-29-22(28)24-11-12-25(31,14-19(24)21(27)18-9-6-10-23-18)15-20(26)30-16-17-7-4-3-5-8-17/h2-5,7-8,18-19,23,31H,1,6,9-16H2/q+1