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Grazoprevir

CAT: 0572-TRC-M424985-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M424985-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1350514-68-9
Synonyms
(1R,2S)-N-[[[(1R,2R)-2-[5-(3-Hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide Cyclic (1→2)-Ether; Grazoprevir
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
COc1ccc2nc3CCCCCC4C[C@H]4OC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C
Molecular Formula
C38 H50 N6 O9 S
Molecular Weight
766.9
InChI
InChI=1S/C38H50N6O9S/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,(H,41,48)(H,42,45)(H,43,47)/t21?,22-,24-,29+,30-,31-,38-/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Grazoprevir

Grazoprevir is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C protease inhibitor. It is a carbamate ester, a lactam, an aromatic ether, a quinoxaline derivative, a member of cyclopropanes, an azamacrocycle and a N-sulfonylcarboxamide.

CAS Number1350514-68-9
PubChem CID44603531
IUPAC Name(1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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-carboxamide
Molecular FormulaC38H50N6O9S
Molecular Weight766.9
XLogP4.7
Topological Polar Surface Area204
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count54
Formal Charge0
Complexity1580
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)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1
InChI
InChI=1S/C38H50N6O9S/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,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
InChIKey
OBMNJSNZOWALQB-NCQNOWPTSA-N
Chemical Structure
2D Structure
2D structure of Grazoprevir
CAS: 1350514-68-9
CID: 44603531
Formula: C38H50N6O9S
MW: 766.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight766.9
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass766.33599837
Monoisotopic Mass766.33599837
Topological Polar Surface Area204 Ų
Heavy Atom Count54
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T4547-01Grazoprevir
A17303-10Grazoprevir 10mg
A17303-2Grazoprevir 2mg
GTR19201708-01Grazoprevir hydrate

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