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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Rovatirelin [inn], Ravatirelin, 204386-76-5, 9dl0x410py, Kps-0373, S-0373

Molecular Formula

C₁₆H₂₂N₄O₄S

Molecular Weight

366.4 g/mol

InChI Key

WTXWDXWZGJGIHV-URBCHYCLSA-N

FDA UNII

9DL0X410PY

Rovatirelin is under investigation in clinical trial NCT01384435 (A Phase II Double Blind Comparative Study of KPS-0373 in Patients With Spinocerebellar Degeneration (SCD)).

1 2D Structure

Rovatirelin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,5S)-5-methyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

2.1.2 InChI

InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1

2.1.3 InChI Key

WTXWDXWZGJGIHV-URBCHYCLSA-N

2.1.4 Canonical SMILES

CC1CCCN1C(=O)C(CC2=CSC=N2)NC(=O)C3C(OC(=O)N3)C

2.1.5 Isomeric SMILES

C[C@@H]1CCCN1C(=O)[C@H](CC2=CSC=N2)NC(=O)[C@@H]3[C@@H](OC(=O)N3)C

2.2 Other Identifiers

2.2.1 UNII

9DL0X410PY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (1-(((5-methyl-2-oxooxazolidin-4-yl)carbonyl)-3-(thiazol-4-yl)alanyl)-2-methylpyrrolidine

2.3.2 Depositor-Supplied Synonyms

1. Rovatirelin [inn]

2. Ravatirelin

3. 204386-76-5

4. 9dl0x410py

5. Kps-0373

6. S-0373

7. (4s,5s)-5-methyl-n-((2s)-1-((2r)-2-methylpyrrolidin-1-yl)-1-oxo-3-((1,3-thiazol-4-yl)methyl)propan-2-yl)-2-oxo-1,3-oxazolidine-4-carboxamide

8. 4-oxazolidinecarboxamide, 5-methyl-n-[(1s)-2-[(2r)-2-methyl-1-pyrrolidinyl]-2-oxo-1-(4-thiazolylmethyl)ethyl]-2-oxo-, (4s,5s)-

9. Ravatirelin [inn]

10. Unii-9dl0x410py

11. 4-oxazolidinecarboxamide, 5-methyl-n-((1s)-2-((2r)-2-methyl-1-pyrrolidinyl)-2-oxo-1-(4-thiazolylmethyl)ethyl)-2-oxo-, (4s,5s)-

12. Chembl4297622

13. Schembl14306794

14. Dtxsid90174385

15. Db15338

16. J3.663.192i

17. Q27272404

18. (1-(((5-methyl-2-oxooxazolidin-4-yl)carbonyl)-3-(thiazol-4-yl)alanyl)-2-methylpyrrolidine

19. (4s,5s)-5-methyl-n-[(2s)-1-[(2r)-2-methylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

20. 4-oxazolidinecarboxamide, 5-methyl-n-(2-(2-methyl-1-pyrrolidinyl)-2-oxo-1-(4-thiazolylmethyl)ethyl)-2-oxo-, (4s-(4.alpha.(r*(s*)),5.alpha.))-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂N₄O₄S
Molecular Weight	366.4 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	366.13617637 g/mol
Monoisotopic Mass	366.13617637 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	546
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	1