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    2D Structure
    Also known as: Ati02
    Molecular Formula
    C126H238N26O22
    Molecular Weight
    2469.4  g/mol
    InChI Key
    QSIRXSYRKZHJHX-WAJAWWNLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C126H238N26O22/c1-69(2)53-90(137-106(153)85(132)43-33-38-48-127)114(161)145-98(61-77(17)18)122(169)149-99(62-78(19)20)118(165)141-91(54-70(3)4)110(157)133-86(44-34-39-49-128)107(154)138-95(58-74(11)12)115(162)146-103(66-82(27)28)123(170)150-100(63-79(21)22)119(166)142-92(55-71(5)6)111(158)134-87(45-35-40-50-129)108(155)139-96(59-75(13)14)116(163)147-104(67-83(29)30)124(171)151-101(64-80(23)24)120(167)143-93(56-72(7)8)112(159)135-88(46-36-41-51-130)109(156)140-97(60-76(15)16)117(164)148-105(68-84(31)32)125(172)152-102(65-81(25)26)121(168)144-94(57-73(9)10)113(160)136-89(126(173)174)47-37-42-52-131/h69-105H,33-68,127-132H2,1-32H3,(H,133,157)(H,134,158)(H,135,159)(H,136,160)(H,137,153)(H,138,154)(H,139,155)(H,140,156)(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,145,161)(H,146,162)(H,147,163)(H,148,164)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,173,174)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1
    2.1.3 InChI Key
    QSIRXSYRKZHJHX-WAJAWWNLSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N
    2.1.5 Isomeric SMILES
    CC(C)C[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCCN)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ati02

    2.3 Create Date
    2017-09-13
    3 Chemical and Physical Properties
    Molecular Weight 2469.4 g/mol
    Molecular Formula C126H238N26O22
    XLogP311.9
    Hydrogen Bond Donor Count27
    Hydrogen Bond Acceptor Count28
    Rotatable Bond Count93
    Exact Mass2468.83375816 g/mol
    Monoisotopic Mass2467.83040333 g/mol
    Topological Polar Surface Area775 Ų
    Heavy Atom Count174
    Formal Charge0
    Complexity4880
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1