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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 117928-94-6, Tppt-amide, Glyx 13, Glyx13, Glyx-13, Rapastinelum

Molecular Formula

C₁₈H₃₁N₅O₆

Molecular Weight

413.5 g/mol

InChI Key

GIBQQARAXHVEGD-BSOLPCOYSA-N

FDA UNII

6A1X56B95E

Rapastinel has been used in trials studying the treatment of Depressive Disorder, Major and Obsessive-Compulsive Disorder (OCD).

1 2D Structure

Rapastinel

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1

2.1.3 InChI Key

GIBQQARAXHVEGD-BSOLPCOYSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)N)N)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O

2.2 Other Identifiers

2.2.1 UNII

6A1X56B95E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Glyx-13 Peptide

2. Tppt-amide

2.3.2 Depositor-Supplied Synonyms

1. 117928-94-6

2. Tppt-amide

3. Glyx 13

4. Glyx13

5. Glyx-13

6. Rapastinelum

7. L-threoninamide, L-threonyl-l-prolyl-l-prolyl-

8. Glyx-13 Trifluoroacetate

9. 6a1x56b95e

10. (2s)-1-[(2s)-1-[(2s,3r)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-n-[(2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

11. Glyx-13 Peptide

12. Rapastinel [usan:inn]

13. Unii-6a1x56b95e

14. (s)-n-((2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl)-1-((s)-1-((2s,3r)-2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

15. Glyx13;rapastinel

16. Rapastinel(glyx-13)

17. Thr-pro-pro-thr-nh2

18. Rapastinel [inn]

19. Rapastinel [usan]

20. Rapastinel (glyx-13)

21. Rapastinel [who-dd]

22. Schembl1668190

23. Chembl3544917

24. Ex-a794

25. Dtxsid501030481

26. Mfcd12912477

27. S6907

28. Zinc71773625

29. Akos024457610

30. Cs-5507

31. Db11801

32. Ncgc00485669-01

33. Ac-32874

34. As-55920

35. Hy-16728

36. L-threonyl-l-prolyl-l-prolyl-l-threoninamide

37. Q5513673

38. (s)-1-(l-threonyl-l-prolyl)-n-((2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl)pyrrolidine-2-carboxamide

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₁N₅O₆
Molecular Weight	413.5 g/mol
XLogP3	-2.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	413.22743373 g/mol
Monoisotopic Mass	413.22743373 g/mol
Topological Polar Surface Area	179 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	659
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1