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Chemistry

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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 Formula	C₃₂H₄₀F₃N₅O₅
Molecular Weight	631.7 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	190
Heavy Atom Count	45
Formal Charge	0
Complexity	871
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2