3-phenylpropyl 5-[[4-[(3-methylphenyl)carbonylamino]phenyl]carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[[4-[(3-methylphenyl)carbonylamino]phenyl]carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[[4-[[(3-methylphenyl)-oxomethyl]amino]anilino]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-5-oxopentanoate Traditional Name: 5-keto-5-[[4-(m-toluoylamino)phenyl]thiocarbamoylamino]valeric acid 3-phenylpropyl ester Formula: C29H31N3O4S MolecularWeight: 517.63914

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C29H31N3O4S/c1-21-8-5-12-23(20-21)28(35)30-24-15-17-25(18-16-24)31-29(37)32-26(33)13-6-14-27(34)36-19-7-11-22-9-3-2-4-10-22/h2-5,8-10,12,15-18,20H,6-7,11,13-14,19H2,1H3,(H,30,35)(H2,31,32,33,37)