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

Systemtic Name: phenethyl 4-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C25H30N4O5S MolecularWeight: 498.5945

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C25H30N4O5S/c1-17(2)16-22(31)26-20-10-8-19(9-11-20)24(33)28-29-25(35)27-21(30)12-13-23(32)34-15-14-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H,26,31)(H,28,33)(H2,27,29,30,35)