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    DIGITAL CONTENT

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    2D Structure
    Also known as: Ibi362, Glxc-26803, 2259884-03-0
    Molecular Formula
    C207H317N45O65
    Molecular Weight
    4476  g/mol
    InChI Key
    XRBYWQZGSZWYEJ-HMQIFOERSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
    2.1.2 InChI
    InChI=1S/C207H317N45O65/c1-116(2)93-144(189(295)230-138(70-76-168(271)272)179(285)221-107-162(264)219-109-166(268)252-86-46-57-157(252)201(307)245-154(110-253)181(287)220-106-159(213)261)234-190(296)145(94-117(3)4)236-194(300)151(100-127-104-218-133-52-37-36-51-131(127)133)240-188(294)142(73-79-171(277)278)233-202(308)174(119(7)8)249-197(303)149(96-123-47-30-28-31-48-123)238-187(293)141(72-78-170(275)276)231-183(289)135(56-41-45-83-215-164(266)113-316-91-90-315-88-85-217-165(267)114-317-92-89-314-87-84-216-160(262)75-69-143(205(311)312)225-161(263)58-34-26-24-22-20-18-16-14-15-17-19-21-23-25-27-35-59-167(269)270)226-177(283)120(9)224-182(288)134(53-38-42-80-208)227-184(290)136(54-39-43-81-209)228-186(292)140(71-77-169(273)274)232-195(301)152(102-172(279)280)241-191(297)146(95-118(5)6)235-192(298)147(98-125-60-64-129(258)65-61-125)237-185(291)137(55-40-44-82-210)229-199(305)155(111-254)244-193(299)148(99-126-62-66-130(259)67-63-126)239-196(302)153(103-173(281)282)242-200(306)156(112-255)246-204(310)176(122(11)257)250-198(304)150(97-124-49-32-29-33-50-124)243-203(309)175(121(10)256)248-163(265)108-222-180(286)139(68-74-158(212)260)247-206(313)207(12,13)251-178(284)132(211)101-128-105-214-115-223-128/h28-33,36-37,47-52,60-67,104-105,115-122,132,134-157,174-176,218,253-259H,14-27,34-35,38-46,53-59,68-103,106-114,208-211H2,1-13H3,(H2,212,260)(H2,213,261)(H,214,223)(H,215,266)(H,216,262)(H,217,267)(H,219,264)(H,220,287)(H,221,285)(H,222,286)(H,224,288)(H,225,263)(H,226,283)(H,227,290)(H,228,292)(H,229,305)(H,230,295)(H,231,289)(H,232,301)(H,233,308)(H,234,296)(H,235,298)(H,236,300)(H,237,291)(H,238,293)(H,239,302)(H,240,294)(H,241,297)(H,242,306)(H,243,309)(H,244,299)(H,245,307)(H,246,310)(H,247,313)(H,248,265)(H,249,303)(H,250,304)(H,251,284)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,311,312)/t120-,121+,122+,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,174-,175-,176-/m0/s1
    2.1.3 InChI Key
    XRBYWQZGSZWYEJ-HMQIFOERSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC8=CNC=N8)N
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N7CCC[C@H]7C(=O)N[C@@H](CO)C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](CC8=CNC=N8)N)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ibi362

    2. Ly3305677

    2.2.2 Depositor-Supplied Synonyms

    1. Ibi362

    2. Glxc-26803

    3. 2259884-03-0

    2.3 Create Date
    2023-03-27
    3 Chemical and Physical Properties
    Molecular Weight 4476 g/mol
    Molecular Formula C207H317N45O65
    XLogP3-12.6
    Hydrogen Bond Donor Count58
    Hydrogen Bond Acceptor Count70
    Rotatable Bond Count164
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area1750
    Heavy Atom Count317
    Formal Charge0
    Complexity10500
    Isotope Atom Count0
    Defined Atom Stereocenter Count31
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1