3-phenylpropyl 5-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[[2-methyl-3-(1-oxopropylamino)anilino]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate Traditional Name: 5-keto-5-[(2-methyl-3-propionamido-phenyl)thiocarbamoylamino]valeric acid 3-phenylpropyl ester Formula: C25H31N3O4S MolecularWeight: 469.59634

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=C(C(=CC=C1)NC(=S)NC(=O)CCCC(=O)OCCCC2=CC=CC=C2)C

Isomeric SMILES

CCC(=O)NC1=C(C(=CC=C1)NC(=S)NC(=O)CCCC(=O)OCCCC2=CC=CC=C2)C

InChI

InChI=1S/C25H31N3O4S/c1-3-22(29)26-20-13-7-14-21(18(20)2)27-25(33)28-23(30)15-8-16-24(31)32-17-9-12-19-10-5-4-6-11-19/h4-7,10-11,13-14H,3,8-9,12,15-17H2,1-2H3,(H,26,29)(H2,27,28,30,33)