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Also known as: Ratutrelvir [inn], Trx01, Trx-01, Schembl25564663, Schembl30693746, Gtpl13737

Molecular Formula

C₂₇H₃₂F₃N₅O₄

Molecular Weight

547.6 g/mol

InChI Key

VVIHXCHAXVESGZ-MXEWLHNESA-N

FDA UNII

VR2S5588W2

1 2D Structure

Ratutrelvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,5S)-N-[(1S)-1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

2.1.2 InChI

InChI=1S/C27H32F3N5O4/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-12-16-18(26(16,4)5)19(35)22(37)32-13(11-31)10-15-14-8-6-7-9-17(14)33-21(15)36/h6-9,13,15-16,18-20H,10,12H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t13-,15?,16-,18-,19-,20+/m0/s1

2.1.3 InChI Key

VVIHXCHAXVESGZ-MXEWLHNESA-N

2.2 Other Identifiers

2.2.1 UNII

VR2S5588W2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ratutrelvir [inn]

2. Trx01

3. Trx-01

4. Schembl25564663

5. Schembl30693746

6. Gtpl13737

7. Vr2s5588w2

8. Example 1 [wo2023093834a1]

9. (1r,2s,5s)-n-[(1s)-1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-[(2s)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

10. (1r,2s,5s)-n-{(1s)-1-cyano-2-[(3rs)-2-oxo-2,3-dihydro-1h-indol-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

11. 2929236-94-0

12. 3-azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1s)-1-cyano-2-(2,3-dihydro-2-oxo-1h-indol-3-yl)ethyl]-3-[(2s)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1r,2s,5s)-

2.4 Create Date

2024-02-03

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₂F₃N₅O₄
Molecular Weight	547.6 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	131
Heavy Atom Count	39
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1