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Ledipasvir-[d16]

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General Information
Catalog: BLP-004404
Molecular Formula: C49H38D16F2N8O6
Molecular Weight: 905.04

Chemical Structure

Description	Ledipasvir-[d16] is the labelled derivative of Ledipasvir. Ledipasvir is an inhibitor of hepatitis C virus (HCV) non-structural protein 5A (NS5A).
Synonyms	N-[(1S)-1-[[(6S)-6-[5-[9,9-Difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-6-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl]carbonyl]-2-methylpropyl]-carbamic Acid Methyl Ester-d16; Ledipasvir D16
IUPAC Name	methyl N-[2,3,4,4,4-pentadeuterio-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2,3,4,4,4-pentadeuterio-2-(methoxycarbonylamino)-3-(trideuteriomethyl)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-1-oxo-3-(trideuteriomethyl)butan-2-yl]carbamate
Related CAS	1256388-51-8 (unlabelled)
Canonical SMILES	CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
InChI	InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39?,40-,41-/m0/s1/i1D3,2D3,3D3,4D3,24D,25D,39D,40D
InChI Key	VRTWBAAJJOHBQU-GYIGCXGTSA-N
Purity	98% by CP