S-[2-[[1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl-(4-methylpentyl)amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl-(4-methylpentyl)amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoyl-isohexyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-(4-methylpentyl)amino]ethyl] ester IUPAC Name: S-[2-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(4-methylpentyl)amino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[1-benzyl-2-keto-2-(methylamino)ethyl]carbamoyl-isohexyl-amino]ethyl] ester Formula: C21H33N3O3S MolecularWeight: 407.57002

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCN(CCSC(=O)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC

Isomeric SMILES

CC(C)CCCN(CCSC(=O)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC

InChI

InChI=1S/C21H33N3O3S/c1-16(2)9-8-12-24(13-14-28-17(3)25)21(27)23-19(20(26)22-4)15-18-10-6-5-7-11-18/h5-7,10-11,16,19H,8-9,12-15H2,1-4H3,(H,22,26)(H,23,27)