Molecular Identity
Nelfinavir
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID: 64143
Nelfinavir is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has a role as an antineoplastic agent and a HIV protease inhibitor. It is a member of benzamides, an organic heterobicyclic compound, a member of phenols, a secondary alcohol, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a nelfinavir(1+).
2D Structure
Properties
C32H45N3O4S
Molecular Formula
567.80
Molecular Weight
g/mol
567.3131
Exact Mass
Da
5.7
XLogP
Above Lipinski threshold
127
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
6
H-Bond Acceptors
829
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)OIsomeric SMILES
SMILES: CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)OSynonyms(20)
nelfinavir159989-64-7(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamideHO3OGH5D7INSC-747167CHEBI:7496DTXSID50350803-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-nelfinavirum(3S,4aS,8aS)-N-tert-butyl-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-phenylsulfanylbutyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamideRefChem:57161DTXCID3015080J05AE04ViraceptViracept (TN)
Data from PubChem (NCBI)
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