3-phenylpropyl 5-[[2-(4-methylpiperazin-1-yl)carbonylphenyl]carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[[2-(4-methylpiperazin-1-yl)carbonylphenyl]carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[[2-[(4-methyl-1-piperazinyl)-oxomethyl]anilino]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioylamino]-5-oxopentanoate Traditional Name: 5-keto-5-[[2-(4-methylpiperazine-1-carbonyl)phenyl]thiocarbamoylamino]valeric acid 3-phenylpropyl ester Formula: C27H34N4O4S MolecularWeight: 510.64826

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C(=O)C2=CC=CC=C2NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CN1CCN(CC1)C(=O)C2=CC=CC=C2NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C27H34N4O4S/c1-30-16-18-31(19-17-30)26(34)22-12-5-6-13-23(22)28-27(36)29-24(32)14-7-15-25(33)35-20-8-11-21-9-3-2-4-10-21/h2-6,9-10,12-13H,7-8,11,14-20H2,1H3,(H2,28,29,32,36)