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    Technical details about Rusalatide Acetate, learn more about the structure, uses, toxicity, action, side effects and more

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    Rusalatide Acetate

    DEVELOPMENTS

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Rusalatide acetate, 875455-82-6, Tp508, Tp 508, Trap-508, Rusalatide acetate [usan]
    Molecular Formula
    C295H449N87O109S3
    Molecular Weight
    7054  g/mol
    InChI Key
    AHMIRVCNZZUANP-LPBAWZRYSA-N
    Chrysalin has been used in trials studying the treatment of Radius Fracture.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    acetic acid;(4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/3C97H147N29O35S.2C2H4O2/c3*1-48(2)79(80(101)145)124-92(157)60(35-51-15-6-5-7-16-51)120-94(159)66-20-13-33-125(66)73(134)45-105-68(129)40-107-86(151)64(46-127)122-90(155)62(38-77(141)142)115-72(133)44-110-85(150)57(27-29-75(137)138)118-93(158)65(47-162)123-82(147)50(4)111-88(153)61(37-76(139)140)114-71(132)43-108-83(148)54(19-12-32-104-97(102)103)116-87(152)55(17-8-10-30-98)112-69(130)42-109-84(149)56(26-28-74(135)136)117-91(156)63(39-78(143)144)121-95(160)67-21-14-34-126(67)96(161)58(18-9-11-31-99)119-89(154)59(36-52-22-24-53(128)25-23-52)113-70(131)41-106-81(146)49(3)100;2*1-2(3)4/h3*5-7,15-16,22-25,48-50,54-67,79,127-128,162H,8-14,17-21,26-47,98-100H2,1-4H3,(H2,101,145)(H,105,129)(H,106,146)(H,107,151)(H,108,148)(H,109,149)(H,110,150)(H,111,153)(H,112,130)(H,113,131)(H,114,132)(H,115,133)(H,116,152)(H,117,156)(H,118,158)(H,119,154)(H,120,159)(H,121,160)(H,122,155)(H,123,147)(H,124,157)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H4,102,103,104);2*1H3,(H,3,4)/t3*49-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,79-;;/m000../s1
    2.1.3 InChI Key
    AHMIRVCNZZUANP-LPBAWZRYSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)N.CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)N.CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)N.CC(=O)O.CC(=O)O
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N)N.C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N)N.C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N)N.CC(=O)O.CC(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Rusalatide Acetate

    2. Thrombin Peptide Tp508

    3. Tp 508

    4. Tp-508 Acetate

    5. Tp508

    6. Trap-508 Acetate

    2.2.2 Depositor-Supplied Synonyms

    1. Rusalatide Acetate

    2. 875455-82-6

    3. Tp508

    4. Tp 508

    5. Trap-508

    6. Rusalatide Acetate [usan]

    7. Unii-9j556o9jpd

    8. Trap 508

    9. 9j556o9jpd

    10. L-valinamide, L-alanylglycyl-l-tyrosyl-l-lysyl-l-prolyl-l-alpha-aspartyl-l-alpha- Glutamylglycyl-l-lysyl-l-arginylglycyl-l-alpha-aspartyl-l-alanyl-l-cysteinyl-l-alpha- Glutamylglycyl-l-alpha-aspartyl-l-serylglycylglycyl-l-prolyl-l-phenylalanyl-, Acetate (3:2) (salt)

    2.3 Create Date
    2015-04-18
    3 Chemical and Physical Properties
    Molecular Weight 7054 g/mol
    Molecular Formula C295H449N87O109S3
    Hydrogen Bond Donor Count107
    Hydrogen Bond Acceptor Count124
    Rotatable Bond Count225
    Exact Mass7053.1528492 g/mol
    Monoisotopic Mass7050.1427847 g/mol
    Topological Polar Surface Area3180 Ų
    Heavy Atom Count494
    Formal Charge0
    Complexity5200
    Isotope Atom Count0
    Defined Atom Stereocenter Count51
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5
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