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Chemistry

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Also known as: Valbenazine ditosylate, 1639208-54-0, Valbenazine tosilate, Valbenazine (tosylate), Nbi-98854 ditosylate, Valbenazine tosylate [usan]

Molecular Formula

C₃₈H₅₄N₂O₁₀S₂

Molecular Weight

763.0 g/mol

InChI Key

BXGKAGLZHGYAMW-TZYFFPFWSA-N

FDA UNII

5SML1T733B

1 2D Structure

Valbenazine Tosylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1

2.1.3 InChI Key

BXGKAGLZHGYAMW-TZYFFPFWSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C(C(C)C)N)OC)OC

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC

2.2 Other Identifiers

2.2.1 UNII

5SML1T733B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Valbenazine Ditosylate

2. 1639208-54-0

3. Valbenazine Tosilate

4. Valbenazine (tosylate)

5. Nbi-98854 Ditosylate

6. Valbenazine Tosylate [usan]

7. 5sml1t733b

8. 1639208-54-0 (tosylayte)

9. Valbenazine Tosilate (jan)

10. Valbenazine Tosylate (usan)

11. Valbenazine Tosilate [jan]

12. (2r,3r,11br)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2-yl L-valinate Di(4-methylbenzenesulfonate)

13. L-valine, (2r,3r,11br)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2h-benzo(a)quinolizin-2-yl Ester, 4-methylbenzenesulfonate (1:2)

14. Ingrezza (tn)

15. Nbi-98854 Tosylate

16. Unii-5sml1t733b

17. Valbenazine Tosylate (1:2)

18. Chembl3707248

19. Schembl18863051

20. Valbenazine Tosylate [mi]

21. Dtxsid201026308

22. Hy-16771a

23. S9500

24. Valbenazine Tosilate [who-dd]

25. Ccg-270445

26. Valbenazine Tosylate [orange Book]

27. Cs-0030913

28. D10999

29. Q27262815

30. (2r,3r,11br)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2h-benzo(a)quinolizin-2-yl L-valinate Bis(4-methylbenzenesulfonate)

31. [(2r,3r,11br)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] (2s)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic Acid

2.4 Create Date

2015-11-09

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₅₄N₂O₁₀S₂
Molecular Weight	763.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	762.32198827 g/mol
Monoisotopic Mass	762.32198827 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	776
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3