[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-[2-(cyclooctylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 2-[2-(cyclooctylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-[2-(cyclooctylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(cyclooctylamino)-2-oxoethyl]thio]benzoic 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] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(cyclooctylamino)-2-keto-ethyl]thio]benzoic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C28H36N2O4S MolecularWeight: 496.66144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)NC3CCCCCCC3

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)NC3CCCCCCC3

InChI

InChI=1S/C28H36N2O4S/c1-4-16-30-20(2)17-24(21(30)3)25(31)18-34-28(33)23-14-10-11-15-26(23)35-19-27(32)29-22-12-8-6-5-7-9-13-22/h4,10-11,14-15,17,22H,1,5-9,12-13,16,18-19H2,2-3H3,(H,29,32)