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Boceprevir Metabolite M4-[d9] Methyl Ester

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General Information
Catalog: BLP-022637
CAS: 1158083-48-7
Molecular Formula: C20H26D9N3O4
Molecular Weight: 390.57

Chemical Structure

Description	Protected Boceprevir Metabolite M4-d9 (B674522). A labelled metabolite of the Hepatitis C virus NS3 serine protease inhibitor Boceprevir (B675500). It is a COVID19-related research product.
Synonyms	(1R,2S,5S)-3-[(2S)-2-[[[[1,1-Di(methyl-d3)ethyl-2,2,2-d3]amino]carbonyl]amino]-3,3-di(methyl-d3)-1-oxobutyl-4,4,4-d3]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic Acid Methyl Ester
IUPAC Name	methyl (1R,2S,5S)-3-[(2S)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
Isomeric SMILES	[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C)C(C)(C)C
Canonical SMILES	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)OC)C
InChI	InChI=1S/C20H35N3O4/c1-18(2,3)14(21-17(26)22-19(4,5)6)15(24)23-10-11-12(20(11,7)8)13(23)16(25)27-9/h11-14H,10H2,1-9H3,(H2,21,22,26)/t11-,12-,13-,14+/m0/s1/i4D3,5D3,6D3
InChI Key	BOAWSIPWPIUQLQ-XEEUUKSTSA-N
Solubility	Dichloromethane, Ethyl Acetate, Methanol
Appearance	White Foam