Atuzaginstat

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide

2.1.2 InChI

InChI=1S/C19H25F3N2O3/c20-13-8-9-14(21)18(17(13)22)27-11-16(25)15(7-3-4-10-23)24-19(26)12-5-1-2-6-12/h8-9,12,15H,1-7,10-11,23H2,(H,24,26)/t15-/m0/s1

2.1.3 InChI Key

OLIMBXKACVCIMM-HNNXBMFYSA-N

2.1.4 Canonical SMILES

C1CCC(C1)C(=O)NC(CCCCN)C(=O)COC2=C(C=CC(=C2F)F)F

2.1.5 Isomeric SMILES

C1CCC(C1)C(=O)N[C@@H](CCCCN)C(=O)COC2=C(C=CC(=C2F)F)F

2.2 Other Identifiers

2.2.1 UNII

DGN7ROZ8EN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cor388

2.3.2 Depositor-Supplied Synonyms

1. Dgn7roz8en

2. Atuzaginstat [inn]

3. 2211981-76-7

4. Cyclopentanecarboxamide, N-((1s)-5-amino-1-(2-(2,3,6-trifluorophenoxy)acetyl)pentyl)-

5. N-((3s)-7-amino-2-oxo-1-(2,3,6- Trifluorophenoxy)heptan-3-yl)cyclopentanecarboxamide

6. Unii-dgn7roz8en

7. Cor388

8. Schembl19972758

9. Cor-388

10. Bdbm453275

11. Ex-a6081

12. Us10730826, Compound 1a-racemic

13. Us10730826, Compound 1a-non-racemic

14. N-[(3s)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₅F₃N₂O₃
Molecular Weight	386.4 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	386.18172715 g/mol
Monoisotopic Mass	386.18172715 g/mol
Topological Polar Surface Area	81.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	489
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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