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    Dapiglutide

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    2D Structure
    Also known as: At42617, 2296814-85-0
    Molecular Formula
    C192H302N46O57
    Molecular Weight
    4167  g/mol
    InChI Key
    ZFSPELIJRGIIEX-HLQWLALHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]-2-methylhexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
    2.1.2 InChI
    InChI=1S/C192H302N46O57/c1-24-101(11)151(181(284)211-108(18)161(264)219-133(84-115-90-203-120-60-49-48-59-118(115)120)172(275)221-130(81-100(9)10)175(278)233-152(102(12)25-2)182(285)218-124(65-70-140(195)244)167(270)224-134(86-117-92-200-97-206-117)173(276)216-121(61-50-52-76-193)169(272)231-154(104(14)27-4)184(287)237-156(111(21)242)185(288)228-137(189(293)294)89-150(259)260)232-176(279)131(82-113-55-42-40-43-56-113)222-174(277)135(87-148(255)256)225-166(269)122(62-54-78-202-191(197)198)214-159(262)106(16)207-158(261)105(15)209-165(268)126(66-71-141(196)245)230-190(295)192(23,75-51-53-77-201-142(246)72-67-127(188(291)292)212-143(247)63-46-38-36-34-32-30-28-29-31-33-35-37-39-47-64-145(249)250)238-180(283)136(88-149(257)258)226-171(274)129(80-99(7)8)227-183(286)153(103(13)26-3)234-187(290)157(112(22)243)235-162(265)109(19)210-170(273)128(79-98(5)6)220-168(271)125(69-74-147(253)254)217-179(282)139(95-240)229-186(289)155(110(20)241)236-177(280)132(83-114-57-44-41-45-58-114)223-178(281)138(94-239)213-144(248)93-204-164(267)123(68-73-146(251)252)215-160(263)107(17)208-163(266)119(194)85-116-91-199-96-205-116/h40-45,48-49,55-60,90-92,96-112,119,121-139,151-157,203,239-243H,24-39,46-47,50-54,61-89,93-95,193-194H2,1-23H3,(H2,195,244)(H2,196,245)(H,199,205)(H,200,206)(H,201,246)(H,204,267)(H,207,261)(H,208,266)(H,209,268)(H,210,273)(H,211,284)(H,212,247)(H,213,248)(H,214,262)(H,215,263)(H,216,276)(H,217,282)(H,218,285)(H,219,264)(H,220,271)(H,221,275)(H,222,277)(H,223,281)(H,224,270)(H,225,269)(H,226,274)(H,227,286)(H,228,288)(H,229,289)(H,230,295)(H,231,272)(H,232,279)(H,233,278)(H,234,290)(H,235,265)(H,236,280)(H,237,287)(H,238,283)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,291,292)(H,293,294)(H4,197,198,202)/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112+,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,151-,152-,153-,154-,155-,156-,157-,192-/m0/s1
    2.1.3 InChI Key
    ZFSPELIJRGIIEX-HLQWLALHSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. At42617

    2. 2296814-85-0

    2.3 Create Date
    2024-09-14
    3 Chemical and Physical Properties
    Molecular Weight 4167 g/mol
    Molecular Formula C192H302N46O57
    XLogP3-5
    Hydrogen Bond Donor Count57
    Hydrogen Bond Acceptor Count62
    Rotatable Bond Count148
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area1660
    Heavy Atom Count295
    Formal Charge0
    Complexity9920
    Isotope Atom Count0
    Defined Atom Stereocenter Count40
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1