Brecanavir
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
Molecular Identity
Brecanavir
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
PubChem CID: 5743186
2D Structure
Properties
C33H41N3O10S2
Molecular Formula
703.80
Molecular Weight
g/mol
703.2233
Exact Mass
Da
4.4
XLogP
Drug-like (Lipinski: < 5)
192
TPSA
May have limited oral absorption
2
H-Bond Donors
13
H-Bond Acceptors
1150
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Brecanavir313682-08-5GW64085XGW640385GW-64085XGW-640385XE367I8C7FIGW-640385DTXSID10185296CARBAMIC ACID, ((1S,2R)-3-((1,3-BENZODIOXOL-5-YLSULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-((4-((2-METHYL-4-THIAZOLYL)METHOXY)PHENYL)METHYL)PROPYL)-, (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTERbrecanavirumCarbamic acid, [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-[[4-[(2-methyl-4-thiazolyl)methoxy]phenyl]methyl]propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl esterRefChem:570218DTXCID20107787VX385
Data from PubChem (NCBI)
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