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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H23F3N2O4
Molecular Weight 364.36
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Nirmatrelvir metabolite 5

SMILES

CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)=O)C2(C)C

InChI

InChIKey=JDMCUFJAHAVBLQ-AATLWQCWSA-N
InChI=1S/C16H23F3N2O4/c1-14(2,3)10(20-13(25)16(17,18)19)11(22)21-6-7-8(15(7,4)5)9(21)12(23)24/h7-10H,6H2,1-5H3,(H,20,25)(H,23,24)/t7-,8-,9-,10+/m0/s1

HIDE SMILES / InChI

Molecular Formula C16H23F3N2O4
Molecular Weight 364.36
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 15:25:56 GMT 2025
Edited
by admin
on Wed Apr 02 15:25:56 GMT 2025
Record UNII
6T8DDM3VQ7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1R,2S,5S)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Preferred Name English
Nirmatrelvir metabolite 5
Common Name English
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, 3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1R,2S,5S)-
Systematic Name English
Code System Code Type Description
CAS
2755812-45-2
Created by admin on Wed Apr 02 15:25:56 GMT 2025 , Edited by admin on Wed Apr 02 15:25:56 GMT 2025
PRIMARY
FDA UNII
6T8DDM3VQ7
Created by admin on Wed Apr 02 15:25:56 GMT 2025 , Edited by admin on Wed Apr 02 15:25:56 GMT 2025
PRIMARY
PUBCHEM
163226911
Created by admin on Wed Apr 02 15:25:56 GMT 2025 , Edited by admin on Wed Apr 02 15:25:56 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
Total
FECAL; URINE
PARENT -> METABOLITE INACTIVE
URINE
PARENT -> METABOLITE INACTIVE
FECAL