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Ledipasvir D-tartrate

CAT: 1568-C03657-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C03657-5mgSize:5 mg
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CAS Number
1502654-87-6
Synonyms
GS-5885 D-tartrate
Target
HCV Protease
Applications
Proteases
Molecular Formula
C49H54F2N8O6.xC4H6O6
Additionnal Information
Ledipasvir D-tartrate (GS-5885 D-tartrate), the D-tartrate salt form of ledipasvir, is an inhibitor of the HCV NS5A, which is essential for the replication of the virus. It exhibits EC50 of 31 pM against GT1a and 4 pM against GT1b replicons.

Chemical Information

Ledipasvir D-tartrate
CAS Number1502654-87-6
PubChem CID78357794
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC53H60F2N8O12
Molecular Weight1039.1
Topological Polar Surface Area290
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count75
Formal Charge0
Complexity1950
SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=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)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C49H54F2N8O6.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/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);1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,38-,39-,40-,41-;1-,2-/m00/s1
InChIKey
ZQVLPYMRXLPMDX-KEAIDYLOSA-N
Chemical Structure
2D Structure
2D structure of Ledipasvir D-tartrate
CAS: 1502654-87-6
CID: 78357794
Formula: C53H60F2N8O12
MW: 1039.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1039.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass1038.42987570
Monoisotopic Mass1038.42987570
Topological Polar Surface Area290 Ų
Heavy Atom Count75
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
E6002-01Ledipasvir D-tartrate
HY-15602B-01Ledipasvir (D-tartrate)
TRC-D291355-100MGDes-difluoro-oxo Des-(methyl ((S)-1-((1R,3S,4S)-3-(1H-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl)-3-methyl-1-oxobutan-2-yl)carbamate) Ledipasvir
446154-01Des-difluoro-oxo Des- (methyl ((S) -1- ((1R,3S,4S) -3- (1H-benzo[d]imidazol-2-yl) -2-azabicyclo[2.2.1]heptan-2-yl) -3-methyl-1-oxobutan-2-yl) carbamate) Ledipasvir
HY-15602-01Ledipasvir

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