3-phenylpropyl 5-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]amino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[[2-cyanoethyl-(phenylmethyl)carbamothioyl]amino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[[benzyl(2-cyanoethyl)carbamothioyl]amino]-5-oxo-pentanoate CAS Name: 5-[[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[[benzyl(2-cyanoethyl)carbamothioyl]amino]-5-oxopentanoate Traditional Name: 5-[[benzyl(2-cyanoethyl)thiocarbamoyl]amino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C25H29N3O3S MolecularWeight: 451.58106

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)N(CCC#N)CC2=CC=CC=C2

InChI

InChI=1S/C25H29N3O3S/c26-17-9-18-28(20-22-12-5-2-6-13-22)25(32)27-23(29)15-7-16-24(30)31-19-8-14-21-10-3-1-4-11-21/h1-6,10-13H,7-9,14-16,18-20H2,(H,27,29,32)