CHEBI:229219 - nirogacestat(2+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name nirogacestat(2+)
ChEBI ID CHEBI:229219
Definition A secondary ammonium ion resulting from the protonation of the two secondary amino groups of nirogacestat; Major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H43F2N5O
Net Charge +2
Average Mass 491.671
Monoisotopic Mass 491.34247
InChI InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/p+2/t20-,23-/m0/s1
InChIKey VFCRKLWBYMDAED-REWPJTCUSA-P
SMILES CCC[C@H]([NH2+][C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)C[NH2+]CC(C)(C)C
ChEBI Ontology
Outgoing nirogacestat(2+) (CHEBI:229219) is a secondary ammonium ion (CHEBI:137419)
nirogacestat(2+) (CHEBI:229219) is conjugate acid of nirogacestat (CHEBI:229217)
Incoming nirogacestat dihydrobromide (CHEBI:229218) has part nirogacestat(2+) (CHEBI:229219)
nirogacestat (CHEBI:229217) is conjugate base of nirogacestat(2+) (CHEBI:229219)
IUPAC Name
(2S)-N-{(2S)-1-[(1-{1-[(2,2-dimethylpropyl)azaniumyl]-2-methylpropan-2-yl}-1H-imidazol-4-yl)amino]-1-oxopentan-2-yl}-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-aminium
Synonyms Sources
nirogacestat dication ChEBI
PF-03084014(2+) ChEBI
PF-3084014(2+) ChEBI
Last Modified
16 January 2024