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Chemical structure of Coblopasvir dihydrochloride

GC64066

Coblopasvir dihydrochloride

Also known as methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride

Coblopasvir (KW-136) dihydrochloride is a pangenotypic non-structural protein 5A (NS5A) inhibitor

ChemicalCAS1966138-53-3MW855.81FormulaC41H52Cl2N8O8
CAS number
1966138-53-3
Molecular weight
855.81
Formula
C41H52Cl2N8O8
Solubility
DMSO ： 50 mg/mL (58·42 mM; ultrasonic and warming and heat to 60°C)
InChIKey
NQXPKJCTLPFQIS-KJIUXTSNSA-N
Catalogue number
GC64066
Brand
GLPBIO
Computed properties PubChem CID 141537347 · TPSA 193 Ų · H-bond donors 6 · H-bond acceptors 10
TPSA
193 Ų
H-bond donors
6
H-bond acceptors
10
Rotatable bonds
13
Heavy atoms
59

SMILES CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=C5C(=C(C=C4)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@H](C(C)C)NC(=O)OC)OCO5)NC(=O)OC.Cl.Cl

Computed descriptors from PubChem (CID 141537347), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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