S-[(2S)-5-methyl-2-[[(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl-oxidanyl-carbamoyl]hexyl] benzenecarbothioate

Systemtic Name: S-[(2S)-5-methyl-2-[[(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl-oxidanyl-carbamoyl]hexyl] benzenecarbothioate Openeye Name: S-[(2S)-2-[[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoyl-hydroxy-carbamoyl]-5-methyl-hexyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[(2S)-2-[[hydroxy-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]amino]-oxomethyl]-5-methylhexyl] ester IUPAC Name: S-[(2S)-2-[hydroxy-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]carbamoyl]-5-methylhexyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[(2S)-2-[[(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]carbamoyl-hydroxy-carbamoyl]-5-methyl-hexyl] ester Formula: C26H33N3O5S MolecularWeight: 499.62232

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(CSC(=O)C1=CC=CC=C1)C(=O)N(C(=O)NC(CC2=CC=CC=C2)C(=O)NC)O

Isomeric SMILES

CC(C)CC[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC)O

InChI

InChI=1S/C26H33N3O5S/c1-18(2)14-15-21(17-35-25(32)20-12-8-5-9-13-20)24(31)29(34)26(33)28-22(23(30)27-3)16-19-10-6-4-7-11-19/h4-13,18,21-22,34H,14-17H2,1-3H3,(H,27,30)(H,28,33)/t21-,22+/m1/s1