NS5A-IN-1

Category	HCV Protease
Description	NS5A-IN-1 is a prodrug of Pibrentasvir, an inhibitor of HCV NS5A.

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Product Information

Synonyms	2-(5-((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)-5-(5-fluoro-2-((S)-1-(N-(methoxycarbonyl)-O-methyl-L-threonyl)pyrrolidin-2-yl)-1H-benzo[d]imidazol-6-yl)pyrrolidin-2-yl)-6-fluoro-2-((S)-1-(N-(methoxycarbonyl)-O-methyl-L-threonyl)pyrrolidin-2-yl)-1H-benzo[d]imidazol-1-yl)ethyl 3-(2,4-dimethyl-6-(phosphonooxy)phenyl)-3-methylbutanoate
IUPAC Name	2-[5-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]benzimidazol-1-yl]ethyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
Molecular Weight	1441.48
Molecular Formula	C72H86F5N10O14P
Canonical SMILES	CC1=CC(=C(C(=C1)OP(=O)(O)O)C(C)(C)CC(=O)OCCN2C3=C(C=C(C(=C3)F)C4CCC(N4C5=CC(=C(C(=C5)F)N6CCC(CC6)C7=CC=C(C=C7)F)F)C8=CC9=C(C=C8F)N=C(N9)C1CCCN1C(=O)C(C(C)OC)NC(=O)OC)N=C2C1CCCN1C(=O)C(C(C)OC)NC(=O)OC)C
InChI	InChI=1S/C72H86F5N10O14P/c1-38-29-39(2)62(60(30-38)101-102(93,94)95)72(5,6)37-61(88)100-28-27-84-59-36-49(75)47(34-54(59)80-67(84)58-14-12-24-86(58)69(90)64(41(4)97-8)82-71(92)99-10)56-20-19-55(87(56)45-31-50(76)65(51(77)32-45)83-25-21-43(22-26-83)42-15-17-44(73)18-16-42)46-33-52-53(35-48(46)74)79-66(78-52)57-13-11-23-85(57)68(89)63(40(3)96-7)81-70(91)98-9/h15-18,29-36,40-41,43,55-58,63-64H,11-14,19-28,37H2,1-10H3,(H,78,79)(H,81,91)(H,82,92)(H2,93,94,95)/t40-,41-,55-,56-,57+,58+,63+,64+/m1/s1
InChIKey	OSGDMRKBWQRMTG-VZZMQKJASA-N
Purity	≥98% (HPLC)
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid powder
Storage	Store at -20°C
Complexity	2880
Exact Mass	1440.59827526
Target	HCV Protease
XLogP3-AA	9