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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
    Etrasimod Arginine
    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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