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    Mifomelatide

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    2D Structure
    Also known as: 1456699-27-6, Mifomelatide [inn], Zch45rv64x, (3s,11s,14s,17s,20r,23s)-3-[[(2s)-2-acetamidohexanoyl]amino]-n-[(2r)-1-[(2r)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-17-[3-(diaminomethylideneamino)propyl]-14-(1h-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide, D-prolinamide, n-acetyl-l-norleucyl-l-alpha-aspartyl-l-prolyl-3-(2-naphthalenyl)-d-alanyl-l-arginyl-l-tryptophyl-l-lysyl-d-valyl-, (2-->7)-lactam
    Molecular Formula
    C63H87N15O11
    Molecular Weight
    1230.5  g/mol
    InChI Key
    MBDALAXLRYJVAO-AXWWBJHISA-N
    FDA UNII
    ZCH45RV64X
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
    2.1.2 InChI
    InChI=1S/C63H87N15O11/c1-5-6-19-44(70-37(4)79)55(82)75-49-34-52(80)67-27-12-11-21-45(57(84)76-53(36(2)3)62(89)77-29-14-23-50(77)54(64)81)71-59(86)48(33-41-35-69-43-20-10-9-18-42(41)43)73-56(83)46(22-13-28-68-63(65)66)72-58(85)47(74-60(87)51-24-15-30-78(51)61(49)88)32-38-25-26-39-16-7-8-17-40(39)31-38/h7-10,16-18,20,25-26,31,35-36,44-51,53,69H,5-6,11-15,19,21-24,27-30,32-34H2,1-4H3,(H2,64,81)(H,67,80)(H,70,79)(H,71,86)(H,72,85)(H,73,83)(H,74,87)(H,75,82)(H,76,84)(H4,65,66,68)/t44-,45-,46-,47+,48-,49-,50+,51-,53+/m0/s1
    2.1.3 InChI Key
    MBDALAXLRYJVAO-AXWWBJHISA-N
    2.2 Other Identifiers
    2.2.1 UNII
    ZCH45RV64X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1456699-27-6

    2. Mifomelatide [inn]

    3. Zch45rv64x

    4. (3s,11s,14s,17s,20r,23s)-3-[[(2s)-2-acetamidohexanoyl]amino]-n-[(2r)-1-[(2r)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-17-[3-(diaminomethylideneamino)propyl]-14-(1h-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

    5. D-prolinamide, N-acetyl-l-norleucyl-l-alpha-aspartyl-l-prolyl-3-(2-naphthalenyl)-d-alanyl-l-arginyl-l-tryptophyl-l-lysyl-d-valyl-, (2-->7)-lactam

    2.4 Create Date
    2024-05-22
    3 Chemical and Physical Properties
    Molecular Weight 1230.5 g/mol
    Molecular Formula C63H87N15O11
    XLogP32.6
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count19
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area397
    Heavy Atom Count89
    Formal Charge0
    Complexity2530
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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