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    HER-096

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Her-096, Her096, Gtpl13049, Kvrxoefnfnmlgk-knhzgygbsa-n, (2r)-2-[(2r)-2-{[(4s,7r,10r,13s)-7-(3-carbamimidamidopropyl)-13-[(2r)-2-[(2r)-4-carboxy-2-[(2r)-2,6-diaminohexanamido]butanamido]propanamido]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-4-yl]formamido}-4-carboxybutanamido]pentanedioic acid
    Molecular Formula
    C39H65N13O16S2
    Molecular Weight
    1036.1  g/mol
    InChI Key
    KVRXOEFNFNMLGK-KNHZGYGBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-2-[[(2R)-4-carboxy-2-[[(4S,7R,10R,13S)-13-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]amino]-7-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]butanoyl]amino]pentanedioic acid
    2.1.2 InChI
    InChI=1S/C39H65N13O16S2/c1-18-30(59)47-21(7-5-15-44-39(42)43)34(63)52-26(37(66)49-23(9-12-28(55)56)35(64)50-24(38(67)68)10-13-29(57)58)17-70-69-16-25(36(65)46-18)51-31(60)19(2)45-33(62)22(8-11-27(53)54)48-32(61)20(41)6-3-4-14-40/h18-26H,3-17,40-41H2,1-2H3,(H,45,62)(H,46,65)(H,47,59)(H,48,61)(H,49,66)(H,50,64)(H,51,60)(H,52,63)(H,53,54)(H,55,56)(H,57,58)(H,67,68)(H4,42,43,44)/t18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
    2.1.3 InChI Key
    KVRXOEFNFNMLGK-KNHZGYGBSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Her-096

    2. Her096

    3. Gtpl13049

    4. Kvrxoefnfnmlgk-knhzgygbsa-n

    5. (2r)-2-[(2r)-2-{[(4s,7r,10r,13s)-7-(3-carbamimidamidopropyl)-13-[(2r)-2-[(2r)-4-carboxy-2-[(2r)-2,6-diaminohexanamido]butanamido]propanamido]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-4-yl]formamido}-4-carboxybutanamido]pentanedioic Acid

    2.3 Create Date
    2024-04-01
    3 Chemical and Physical Properties
    Molecular Weight 1036.1 g/mol
    Molecular Formula C39H65N13O16S2
    XLogP3-10.6
    Hydrogen Bond Donor Count16
    Hydrogen Bond Acceptor Count21
    Rotatable Bond Count28
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area549
    Heavy Atom Count70
    Formal Charge0
    Complexity1910
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1