3-phenylpropyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[(3-methyl-1-oxobutyl)amino]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[4-(3-methylbutanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[4-(isovalerylamino)phenyl]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C25H31N3O4S MolecularWeight: 469.59634

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H31N3O4S/c1-18(2)17-23(30)26-20-10-12-21(13-11-20)27-25(33)28-22(29)14-15-24(31)32-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,18H,6,9,14-17H2,1-2H3,(H,26,30)(H2,27,28,29,33)