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

Systemtic Name: 3-phenylpropyl 4-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 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 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C26H32N4O5S MolecularWeight: 512.62108

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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)OCCCC2=CC=CC=C2

Isomeric SMILES

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

InChI

InChI=1S/C26H32N4O5S/c1-18(2)17-23(32)27-21-12-10-20(11-13-21)25(34)29-30-26(36)28-22(31)14-15-24(33)35-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,18H,6,9,14-17H2,1-2H3,(H,27,32)(H,29,34)(H2,28,30,31,36)