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CHEMISTRY
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Chemistry

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Also known as: Zelquistinel [inn], 387wyr6n95, Unii-387wyr6n95, Gate-251, 2151842-64-5, Zelquistinel [who-dd]

Molecular Formula

C₁₅H₂₅N₃O₅

Molecular Weight

327.38 g/mol

InChI Key

ABAPCYNTEPGBNJ-FTGAXOIBSA-N

FDA UNII

387WYR6N95

1 2D Structure

Zelquistinel

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (4S)-2-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

2.1.2 InChI

InChI=1S/C15H25N3O5/c1-9(19)10(11(16)20)17-8-15(12(17)21)6-5-7-18(15)13(22)23-14(2,3)4/h9-10,19H,5-8H2,1-4H3,(H2,16,20)/t9-,10+,15+/m1/s1

2.1.3 InChI Key

ABAPCYNTEPGBNJ-FTGAXOIBSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)N)N1CC2(C1=O)CCCN2C(=O)OC(C)(C)C)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N)N1C[C@]2(C1=O)CCCN2C(=O)OC(C)(C)C)O

2.2 Other Identifiers

2.2.1 UNII

387WYR6N95

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zelquistinel [inn]

2. 387wyr6n95

3. Unii-387wyr6n95

4. Gate-251

5. 2151842-64-5

6. Zelquistinel [who-dd]

7. Gate251

8. Schembl19628505

9. Agn241751

10. Agn-241751

11. Ms-24891

12. Hy-109164

13. Cs-0116348

14. Tert-butyl (4s)-2-[(2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₅N₃O₅
Molecular Weight	327.38 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	113
Heavy Atom Count	23
Formal Charge	0
Complexity	530
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1