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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

[H][C@]12CN([C@H](C(O)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(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 Sat Dec 16 19:22:31 GMT 2023
Edited
by admin
on Sat Dec 16 19:22:31 GMT 2023
Record UNII
6T8DDM3VQ7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Nirmatrelvir metabolite 5
Common Name English
(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
Systematic 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 Sat Dec 16 19:22:31 GMT 2023 , Edited by admin on Sat Dec 16 19:22:31 GMT 2023
PRIMARY
FDA UNII
6T8DDM3VQ7
Created by admin on Sat Dec 16 19:22:31 GMT 2023 , Edited by admin on Sat Dec 16 19:22:31 GMT 2023
PRIMARY
PUBCHEM
163226911
Created by admin on Sat Dec 16 19:22:31 GMT 2023 , Edited by admin on Sat Dec 16 19:22:31 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE INACTIVE
Total
FECAL; URINE
PARENT -> METABOLITE INACTIVE
URINE
PARENT -> METABOLITE INACTIVE
FECAL