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Chemistry

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Also known as: Dgn7roz8en, Atuzaginstat [inn], 2211981-76-7, Cyclopentanecarboxamide, n-((1s)-5-amino-1-(2-(2,3,6-trifluorophenoxy)acetyl)pentyl)-, N-((3s)-7-amino-2-oxo-1-(2,3,6- trifluorophenoxy)heptan-3-yl)cyclopentanecarboxamide, Unii-dgn7roz8en
Molecular Formula
C19H25F3N2O3
Molecular Weight
386.4  g/mol
InChI Key
OLIMBXKACVCIMM-HNNXBMFYSA-N
FDA UNII
DGN7ROZ8EN

Atuzaginstat
1 2D Structure

Atuzaginstat

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 Weight 386.4 g/mol
Molecular Formula C19H25F3N2O3
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass386.18172715 g/mol
Monoisotopic Mass386.18172715 g/mol
Topological Polar Surface Area81.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity489
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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