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Also known as: 1421866-48-9, Nrx-1074, Apimostinel [usan], Ttt1f11fzb, Apimostinel (usan), (2r)-1-[(2s)-1-[(2s,3r)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-n-[(2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-carboxamide

Molecular Formula

C₂₅H₃₇N₅O₆

Molecular Weight

503.6 g/mol

InChI Key

DVBUEXCIEIAXPM-PJUQSVSOSA-N

FDA UNII

TTT1F11FZB

NRX-1074 has been used in trials studying the treatment of Schizophrenia.

1 2D Structure

Apimostinel

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1

2.1.3 InChI Key

DVBUEXCIEIAXPM-PJUQSVSOSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)N1CCCC1C(=O)N2CCCC2(CC3=CC=CC=C3)C(=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@@]2(CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O

2.2 Other Identifiers

2.2.1 UNII

TTT1F11FZB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1421866-48-9

2. Nrx-1074

3. Apimostinel [usan]

4. Ttt1f11fzb

5. Apimostinel (usan)

6. (2r)-1-[(2s)-1-[(2s,3r)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-n-[(2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-carboxamide

7. Threonyl-prolyl-2r-(2-benzyl)-prolyl-threonine Amide

8. L-threoninamide, L-threonyl-l-prolyl-2-(phenylmethyl)-l-prolyl-

9. Unii-ttt1f11fzb

10. Apimostinel [inn]

11. Apimostinel [who-dd]

12. Chembl3989872

13. Schembl14682282

14. Nrx1074

15. Dtxsid101031863

16. Agn-241660

17. Db11784

18. Hy-102053

19. Cs-0022853

20. D11299

21. Q27290341

22. L-threonyl-l-prolyl-2-benzyl-l-prolyl-l-threoninamide N-methyl-d-aspartate

2.4 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₇N₅O₆
Molecular Weight	503.6 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	503.27438392 g/mol
Monoisotopic Mass	503.27438392 g/mol
Topological Polar Surface Area	179 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	834
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