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    Utreglutide

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    2D Structure
    Also known as: 2460862-12-6, Glxc-27874, His-aib-glu-gly-thr-phe-thr-ser-asp-val-ser-ser-tyr-leu-glu-gly-gln-ala-ala-(n6-{n-(17-carboxyheptadecanoyl)-l-gamma-glutamyl-2-methylalanyl-2-[2-(2-aminoethoxy)ethoxy]acetyl})lys-glu-phe-ile-ala-trp-leu-val-arg-gly-arg-glu-leu
    Molecular Formula
    C194H302N46O60
    Molecular Weight
    4239  g/mol
    InChI Key
    KGGWDPBPCUCERE-BGWQDBCCSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    18-[[(1S)-4-[[1-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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-methyl-1-oxopropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
    2.1.2 InChI
    InChI=1S/C194H302N46O60/c1-22-107(12)157(184(290)213-110(15)162(268)222-136(89-116-92-206-121-54-44-43-53-119(116)121)174(280)224-132(84-103(4)5)175(281)235-155(105(8)9)182(288)221-122(56-47-77-204-191(197)198)164(270)207-94-145(250)214-123(57-48-78-205-192(199)200)168(274)219-129(69-75-153(262)263)171(277)229-138(188(295)296)85-104(6)7)237-176(282)134(86-113-49-37-35-38-50-113)225-170(276)128(68-74-152(260)261)220-169(275)124(55-45-46-76-202-148(253)100-300-82-81-299-80-79-203-189(297)193(18,19)239-144(249)71-65-130(187(293)294)216-143(248)58-41-33-31-29-27-25-23-24-26-28-30-32-34-42-59-149(254)255)217-161(267)109(14)211-160(266)108(13)212-167(273)127(64-70-142(196)247)215-146(251)95-208-165(271)125(66-72-150(256)257)218-172(278)131(83-102(2)3)223-173(279)133(88-115-60-62-118(246)63-61-115)226-179(285)139(97-241)230-181(287)141(99-243)231-183(289)156(106(10)11)236-178(284)137(91-154(264)265)227-180(286)140(98-242)232-186(292)159(112(17)245)238-177(283)135(87-114-51-39-36-40-52-114)228-185(291)158(111(16)244)234-147(252)96-209-166(272)126(67-73-151(258)259)233-190(298)194(20,21)240-163(269)120(195)90-117-93-201-101-210-117/h35-40,43-44,49-54,60-63,92-93,101-112,120,122-141,155-159,206,241-246H,22-34,41-42,45-48,55-59,64-91,94-100,195H2,1-21H3,(H2,196,247)(H,201,210)(H,202,253)(H,203,297)(H,207,270)(H,208,271)(H,209,272)(H,211,266)(H,212,273)(H,213,290)(H,214,250)(H,215,251)(H,216,248)(H,217,267)(H,218,278)(H,219,274)(H,220,275)(H,221,288)(H,222,268)(H,223,279)(H,224,280)(H,225,276)(H,226,285)(H,227,286)(H,228,291)(H,229,277)(H,230,287)(H,231,289)(H,232,292)(H,233,298)(H,234,252)(H,235,281)(H,236,284)(H,237,282)(H,238,283)(H,239,249)(H,240,269)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,293,294)(H,295,296)(H4,197,198,204)(H4,199,200,205)/t107-,108-,109-,110-,111+,112+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,155-,156-,157-,158-,159-/m0/s1
    2.1.3 InChI Key
    KGGWDPBPCUCERE-BGWQDBCCSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2460862-12-6

    2. Glxc-27874

    3. His-aib-glu-gly-thr-phe-thr-ser-asp-val-ser-ser-tyr-leu-glu-gly-gln-ala-ala-(n6-{n-(17-carboxyheptadecanoyl)-l-gamma-glutamyl-2-methylalanyl-2-[2-(2-aminoethoxy)ethoxy]acetyl})lys-glu-phe-ile-ala-trp-leu-val-arg-gly-arg-glu-leu

    2.3 Create Date
    2024-05-14
    3 Chemical and Physical Properties
    Molecular Weight 4239 g/mol
    Molecular Formula C194H302N46O60
    XLogP3-4
    Hydrogen Bond Donor Count59
    Hydrogen Bond Acceptor Count64
    Rotatable Bond Count152
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area1690
    Heavy Atom Count300
    Formal Charge0
    Complexity10100
    Isotope Atom Count0
    Defined Atom Stereocenter Count32
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1