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    TRS01

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    2D Structure
    Also known as: 8v4lo73jnw, Trs01, Trs-01, 2522933-44-2, 4-((e)-(5-(2-(2-((s)-2-((s)-1-(l-threonyl-l-lysyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)acetamido)-2-carboxyethyl)-2-hydroxyphenyl)diazenyl)phenyl (2-(trimethylammonio)ethyl) phosphate, L-tyrosine, l-threonyl-l-lysyl-l-prolyl-l-arginylglycyl-3-((1e)-2-(4-((hydroxy(2-(trimethylammonio)ethoxy)phosphinyl)oxy)phenyl)diazenyl)-, inner salt
    Molecular Formula
    C43H68N13O13P
    Molecular Weight
    1006.1  g/mol
    InChI Key
    VXUMKMXYKWBBDK-JERYHNGXSA-N
    FDA UNII
    8V4LO73JNW
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[[5-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
    2.1.2 InChI
    InChI=1S/C43H68N13O13P/c1-26(57)37(45)40(62)52-31(9-5-6-18-44)41(63)55-20-8-11-34(55)39(61)51-30(10-7-19-48-43(46)47)38(60)49-25-36(59)50-33(42(64)65)24-27-12-17-35(58)32(23-27)54-53-28-13-15-29(16-14-28)69-70(66,67)68-22-21-56(2,3)4/h12-17,23,26,30-31,33-34,37,57H,5-11,18-22,24-25,44-45H2,1-4H3,(H10-,46,47,48,49,50,51,52,53,58,59,60,61,62,64,65,66,67)/t26-,30+,31+,33+,34+,37+/m1/s1
    2.1.3 InChI Key
    VXUMKMXYKWBBDK-JERYHNGXSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)([O-])OCC[N+](C)(C)C)C(=O)O)N)O
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)([O-])OCC[N+](C)(C)C)C(=O)O)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    8V4LO73JNW
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 8v4lo73jnw

    2. Trs01

    3. Trs-01

    4. 2522933-44-2

    5. 4-((e)-(5-(2-(2-((s)-2-((s)-1-(l-threonyl-l-lysyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)acetamido)-2-carboxyethyl)-2-hydroxyphenyl)diazenyl)phenyl (2-(trimethylammonio)ethyl) Phosphate

    6. L-tyrosine, L-threonyl-l-lysyl-l-prolyl-l-arginylglycyl-3-((1e)-2-(4-((hydroxy(2-(trimethylammonio)ethoxy)phosphinyl)oxy)phenyl)diazenyl)-, Inner Salt

    7. Unii-8v4lo73jnw

    8. Hy-p3449

    9. Cs-0542317

    2.4 Create Date
    2022-05-12
    3 Chemical and Physical Properties
    Molecular Weight 1006.1 g/mol
    Molecular Formula C43H68N13O13P
    XLogP3-4.6
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count29
    Exact Mass1005.47971627 g/mol
    Monoisotopic Mass1005.47971627 g/mol
    Topological Polar Surface Area414 Ų
    Heavy Atom Count70
    Formal Charge0
    Complexity1820
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1