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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H32F3N5O4
Molecular Weight 501.5388
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Deunirmatrelvir

SMILES

[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@@H]3CC([2H])([2H])NC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C

InChI

InChIKey=LIENCHBZNNMNKG-USGSOOCSSA-N
InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1/i7D2

HIDE SMILES / InChI

Molecular Formula C23H32F3N5O4
Molecular Weight 501.5388
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 20:01:16 GMT 2023
Edited
by admin
on Sat Dec 16 20:01:16 GMT 2023
Record UNII
CC7MR4XE6T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Deunirmatrelvir
INN  
Official Name English
(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxo(5,5- <sup>16</sup>H<sub>2</sub>)pyrrolidin-3-yl]ethyl}-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Common Name English
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3S)-2-oxo-3-pyrrolidinyl-5,5-d2]ethyl]-3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1R,2S,5S)-
Common Name English
deunirmatrelvir [INN]
Common Name English
Code System Code Type Description
INN
13037
Created by admin on Sat Dec 16 20:01:17 GMT 2023 , Edited by admin on Sat Dec 16 20:01:17 GMT 2023
PRIMARY
PUBCHEM
168476190
Created by admin on Sat Dec 16 20:01:17 GMT 2023 , Edited by admin on Sat Dec 16 20:01:17 GMT 2023
PRIMARY
FDA UNII
CC7MR4XE6T
Created by admin on Sat Dec 16 20:01:17 GMT 2023 , Edited by admin on Sat Dec 16 20:01:17 GMT 2023
PRIMARY
CAS
2861202-79-9
Created by admin on Sat Dec 16 20:01:17 GMT 2023 , Edited by admin on Sat Dec 16 20:01:17 GMT 2023
PRIMARY
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TARGET ORGANISM->INHIBITOR
NON-LABELED -> LABELED
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