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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H33F3N4O6
Molecular Weight 518.5265
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Nirmatrelvir metabolite M9

SMILES

[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)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=NTZNXDQLPDJINX-WCBJTDJXSA-N
InChI=1S/C23H33F3N4O6/c1-21(2,3)15(29-20(36)23(24,25)26)18(33)30-9-11-13(22(11,4)5)14(30)17(32)28-12(19(34)35)8-10-6-7-27-16(10)31/h10-15H,6-9H2,1-5H3,(H,27,31)(H,28,32)(H,29,36)(H,34,35)/t10-,11-,12-,13-,14-,15+/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H33F3N4O6
Molecular Weight 518.5265
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 20:13:42 GMT 2023
Edited
by admin
on Sat Dec 16 20:13:42 GMT 2023
Record UNII
Z6ULQ4T4S3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Nirmatrelvir metabolite M9
Common Name English
(S)-2-((1R,2S,5S)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoic acid
Systematic Name English
Code System Code Type Description
FDA UNII
Z6ULQ4T4S3
Created by admin on Sat Dec 16 20:13:42 GMT 2023 , Edited by admin on Sat Dec 16 20:13:42 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
Only detected in feces
MINOR
FECAL