3-phenylpropyl 4-[[(4-hexoxyphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[(4-hexoxyphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[(4-hexoxybenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(4-hexoxyphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[(4-hexoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[(4-hexoxybenzoyl)amino]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C27H35N3O5S MolecularWeight: 513.6489

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C27H35N3O5S/c1-2-3-4-8-19-34-23-15-13-22(14-16-23)26(33)29-30-27(36)28-24(31)17-18-25(32)35-20-9-12-21-10-6-5-7-11-21/h5-7,10-11,13-16H,2-4,8-9,12,17-20H2,1H3,(H,29,33)(H2,28,30,31,36)