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    Capromab Pendetide

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Pendetide [inn], Gyk-dtpa, 60c8d1c9uj, 148805-91-8, Unii-60c8d1c9uj, Pendetide [usan]
    Molecular Formula
    C31H47N7O14
    Molecular Weight
    741.7  g/mol
    InChI Key
    ZMEWRPBAQVSBBB-GOTSBHOMSA-N
    FDA UNII
    60C8D1C9UJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C31H47N7O14/c32-14-24(40)34-23(13-20-4-6-21(39)7-5-20)30(50)35-22(31(51)52)3-1-2-8-33-25(41)15-37(17-27(44)45)11-9-36(16-26(42)43)10-12-38(18-28(46)47)19-29(48)49/h4-7,22-23,39H,1-3,8-19,32H2,(H,33,41)(H,34,40)(H,35,50)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,51,52)/t22-,23-/m0/s1
    2.1.3 InChI Key
    ZMEWRPBAQVSBBB-GOTSBHOMSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CC(C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)NC(=O)CN)O
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)NC(=O)CN)O
    2.2 Other Identifiers
    2.2.1 UNII
    60C8D1C9UJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Gly-tyr-lys-dtpa

    2. Glycyl-tyrosyl-lysine-dtpa

    3. Gyk-dtpa

    2.3.2 Depositor-Supplied Synonyms

    1. Pendetide [inn]

    2. Gyk-dtpa

    3. 60c8d1c9uj

    4. 148805-91-8

    5. Unii-60c8d1c9uj

    6. Pendetide [usan]

    7. Schembl306050

    8. Dtxsid60164112

    9. Q1981622

    10. Glycyl-l-tyrosyl-n6-[n-[2-[[2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]ethyl]-n-(carboxymethyl)glycyl]-l-lysine

    11. L-lysine, Glycyl-l-tyrosyl-n6-[n-[2-[[2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino]ethyl]-n-(carboxymethyl)glycyl]-

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 741.7 g/mol
    Molecular Formula C31H47N7O14
    XLogP3-11
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count28
    Exact Mass741.31809920 g/mol
    Monoisotopic Mass741.31809920 g/mol
    Topological Polar Surface Area330 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity1200
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1