CHEBI:78767 - nelfinavir(1+)

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ChEBI Name nelfinavir(1+)
ChEBI ID CHEBI:78767
Definition An organic cation obtained by protonation of the tertiary amino group of nelfinavir.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H46N3O4S
Net Charge +1
Average Mass 568.79000
Monoisotopic Mass 568.32035
InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1
InChIKey QAGYKUNXZHXKMR-HKWSIXNMSA-O
SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
ChEBI Ontology
Outgoing nelfinavir(1+) (CHEBI:78767) is a ammonium ion derivative (CHEBI:35274)
nelfinavir(1+) (CHEBI:78767) is a organic cation (CHEBI:25697)
nelfinavir(1+) (CHEBI:78767) is conjugate acid of nelfinavir (CHEBI:7496)
Incoming nelfinavir mesylate (CHEBI:7497) has part nelfinavir(1+) (CHEBI:78767)
nelfinavir (CHEBI:7496) is conjugate base of nelfinavir(1+) (CHEBI:78767)
IUPAC Name
(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium
Synonym Source
nelfinavir cation ChEBI
Last Modified
10 June 2014