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Grazoprevir sodium salt

CAT: 0013-GTR19205386-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205386-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Grazoprevir sodium salt is a potent and selective inhibitor of the Hepatitis C virus NS3/4a protease. It exhibits broad-spectrum activity against multiple HCV genotypes and resistant variants, making it a valuable tool for antiviral research in both in vitro and in vivo experimental models.
CAS Number
1425038-27-2
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery, Protein Biochemistry
Smiles
[Na].[H][C@@]12C[C@@]1 ([H]) OC (=O) NC (C (=O) N1C[C@@] ([H]) (C[C@H]1C (=O) N[C@@]1 (C[C@H]1C=C) C (=O) NS (=O) (=O) C1CC1) Oc1nc3cc (OC) ccc3nc1CCCCC2) C (C) (C) C
Molecular Formula
C38H50N6NaO9S
Molecular Weight
789.9
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Grazoprevir sodium
CAS Number1425038-27-2
PubChem CID72187677
IUPAC Namesodium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-cyclopropylsulfonylazanide
Molecular FormulaC38H49N6NaO9S
Molecular Weight788.9
Topological Polar Surface Area193
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count55
Formal Charge0
Complexity1590
SMILES
CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)[N-]S(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1.[Na+]
InChI
InChI=1S/C38H50N6O9S.Na/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H3,41,42,43,45,47,48);/q;+1/p-1/t21-,22-,24-,29+,30-,31-,38-;/m1./s1
InChIKey
HWKZBIVJZNPHGU-CIAYNJNFSA-M
Chemical Structure
2D Structure
2D structure of Grazoprevir sodium
CAS: 1425038-27-2
CID: 72187677
Formula: C38H49N6NaO9S
MW: 788.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight788.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass788.31794262
Monoisotopic Mass788.31794262
Topological Polar Surface Area193 Ų
Heavy Atom Count55
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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