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Etrasimod Arginine
Also known as: Apd334 l-arginine, Velsipity, Mxe5ema09l, Etrasimod arginine [usan], 1206123-97-8, Unii-mxe5ema09l
Molecular Formula
C32H40F3N5O5
Molecular Weight
631.7  g/mol
InChI Key
GVPVVOSNDUAUKM-BPGOJFKZSA-N
FDA UNII
MXE5EMA09L

1 2D Structure

Etrasimod Arginine

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
2.1.2 InChI
InChI=1S/C26H26F3NO3.C6H14N4O2/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23;7-4(5(11)12)2-1-3-10-6(8)9/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t17-;4-/m10/s1
2.1.3 InChI Key
GVPVVOSNDUAUKM-BPGOJFKZSA-N
2.1.4 Canonical SMILES
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F.C(CC(C(=O)O)N)CN=C(N)N
2.1.5 Isomeric SMILES
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F.C(C[C@@H](C(=O)O)N)CN=C(N)N
2.2 Other Identifiers
2.2.1 UNII
MXE5EMA09L
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Apd334 L-arginine

2. Velsipity

3. Mxe5ema09l

4. Etrasimod Arginine [usan]

5. 1206123-97-8

6. Unii-mxe5ema09l

7. Etrasimod Arginine (usan)

8. L-arginine Mono((3r)-7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetate

9. L-arginine, (3r)-7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1,2,3,4-tetrahydrocyclopent(b)indole-3-acetate (1:1)

10. L-arginine, (3r)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopent[b]indole-3-acetate (1:1)

11. Apd334 Arginine

12. Etrasimod L-arginine

13. Apd 334 L-arginine

14. Apd-334 L-arginine

15. Chebi:229231

16. Gvpvvosnduaukm-bpgojfkzsa-n

17. Akos040751750

18. Pf-07915503

19. D10931

20. Pf-07915503-94

21. Q27284283

22. Pf-07915503-94-0003

23. L-arginine Salt Of (r)-2-(7-(4-cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid

24. L-arginine--[(3r)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic Acid (1/1)

2.4 Create Date
2010-03-01
3 Chemical and Physical Properties
Molecular Weight 631.7 g/mol
Molecular Formula C32H40F3N5O5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area190
Heavy Atom Count45
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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