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

Systemtic Name: 3-phenylpropyl 4-[[[4-(butanoylamino)phenyl]carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[[4-(butanoylamino)benzoyl]amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-oxo-4-[[[[oxo-[4-(1-oxobutylamino)phenyl]methyl]hydrazo]-sulfanylidenemethyl]amino]butanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[[4-(butanoylamino)benzoyl]amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[(4-butyramidobenzoyl)amino]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C25H30N4O5S MolecularWeight: 498.5945

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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