3-phenylpropyl 5-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C27H34N4O5S MolecularWeight: 526.64766

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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)CCCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

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

InChI

InChI=1S/C27H34N4O5S/c1-19(2)18-24(33)28-22-15-13-21(14-16-22)26(35)30-31-27(37)29-23(32)11-6-12-25(34)36-17-7-10-20-8-4-3-5-9-20/h3-5,8-9,13-16,19H,6-7,10-12,17-18H2,1-2H3,(H,28,33)(H,30,35)(H2,29,31,32,37)