tert-butyl 5,5-dimethyl-2-[2-[[2-(phenylmethoxycarbonylamino)-2-propan-2-ylsulfanyl-ethanoyl]amino]phenyl]carbonyl-azepane-1-carboxylate

Systemtic Name: tert-butyl 5,5-dimethyl-2-[2-[[2-(phenylmethoxycarbonylamino)-2-propan-2-ylsulfanyl-ethanoyl]amino]phenyl]carbonyl-azepane-1-carboxylate Openeye Name: tert-butyl 2-[2-[[2-(benzyloxycarbonylamino)-2-isopropylsulfanyl-acetyl]amino]benzoyl]-5,5-dimethyl-azepane-1-carboxylate CAS Name: 5,5-dimethyl-2-[oxo-[2-[[1-oxo-2-(phenylmethoxycarbonylamino)-2-(propan-2-ylthio)ethyl]amino]phenyl]methyl]-1-azepanecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5,5-dimethyl-2-[2-[[2-(phenylmethoxycarbonylamino)-2-propan-2-ylsulfanylacetyl]amino]benzoyl]azepane-1-carboxylate Traditional Name: 2-[2-[[2-(benzyloxycarbonylamino)-2-(isopropylthio)acetyl]amino]benzoyl]-5,5-dimethyl-azepane-1-carboxylic acid tert-butyl ester Formula: C33H45N3O6S MolecularWeight: 611.7919

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SC(C(=O)NC1=CC=CC=C1C(=O)C2CCC(CCN2C(=O)OC(C)(C)C)(C)C)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC(C)SC(C(=O)NC1=CC=CC=C1C(=O)C2CCC(CCN2C(=O)OC(C)(C)C)(C)C)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C33H45N3O6S/c1-22(2)43-29(35-30(39)41-21-23-13-9-8-10-14-23)28(38)34-25-16-12-11-15-24(25)27(37)26-17-18-33(6,7)19-20-36(26)31(40)42-32(3,4)5/h8-16,22,26,29H,17-21H2,1-7H3,(H,34,38)(H,35,39)