3-phenylpropyl 4-[[2-(2-methoxy-2-oxidanylidene-ethyl)-3-oxidanylidene-piperazin-1-yl]carbothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[2-(2-methoxy-2-oxidanylidene-ethyl)-3-oxidanylidene-piperazin-1-yl]carbothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[2-(2-methoxy-2-oxo-ethyl)-3-oxo-piperazine-1-carbothioyl]amino]-4-oxo-butanoate CAS Name: 4-[[[2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinyl]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate Traditional Name: 4-keto-4-[[3-keto-2-(2-keto-2-methoxy-ethyl)piperazine-1-carbothioyl]amino]butyric acid 3-phenylpropyl ester Formula: C21H27N3O6S MolecularWeight: 449.52058

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C21H27N3O6S/c1-29-19(27)14-16-20(28)22-11-12-24(16)21(31)23-17(25)9-10-18(26)30-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,28)(H,23,25,31)