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    Uroguanylin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 152175-68-3, Ewy1xp1hmz, Unii-ewy1xp1hmz, Schembl6442033, Dtxsid10164965, Guanylin (rat reduced), 1-l-glutamine-2-l-glutamic acid-3-l-aspartic acid-6-l-leucine-8-l-isoleucine-9-l-asparagine-10-l-valine-
    Molecular Formula
    C61H101N17O25S4
    Molecular Weight
    1600.8  g/mol
    InChI Key
    SJMPVWVIVWEWJK-AXEIBBKLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C61H101N17O25S4/c1-9-26(6)46(60(101)72-33(17-40(64)81)54(95)76-45(25(4)5)59(100)66-27(7)48(89)73-36(21-105)57(98)78-47(28(8)79)58(99)65-19-41(82)67-38(23-107)61(102)103)77-56(97)37(22-106)75-52(93)32(16-24(2)3)70-51(92)31(12-15-43(85)86)69-55(96)35(20-104)74-53(94)34(18-44(87)88)71-50(91)30(11-14-42(83)84)68-49(90)29(62)10-13-39(63)80/h24-38,45-47,79,104-107H,9-23,62H2,1-8H3,(H2,63,80)(H2,64,81)(H,65,99)(H,66,100)(H,67,82)(H,68,90)(H,69,96)(H,70,92)(H,71,91)(H,72,101)(H,73,89)(H,74,94)(H,75,93)(H,76,95)(H,77,97)(H,78,98)(H,83,84)(H,85,86)(H,87,88)(H,102,103)/t26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,45-,46-,47-/m0/s1
    2.1.3 InChI Key
    SJMPVWVIVWEWJK-AXEIBBKLSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 152175-68-3

    2. Ewy1xp1hmz

    3. Unii-ewy1xp1hmz

    4. Schembl6442033

    5. Dtxsid10164965

    6. Guanylin (rat Reduced), 1-l-glutamine-2-l-glutamic Acid-3-l-aspartic Acid-6-l-leucine-8-l-isoleucine-9-l-asparagine-10-l-valine-

    7. Q7900863

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 1600.8 g/mol
    Molecular Formula C61H101N17O25S4
    XLogP3-8.8
    Hydrogen Bond Donor Count26
    Hydrogen Bond Acceptor Count30
    Rotatable Bond Count52
    Exact Mass1599.6037365 g/mol
    Monoisotopic Mass1599.6037365 g/mol
    Topological Polar Surface Area693 Ų
    Heavy Atom Count107
    Formal Charge0
    Complexity3190
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Guanylyl Cyclase C Agonists

    Compunds that bind to and activate GUANYLYL CYCLASE-C RECEPTORS. (See all compounds classified as Guanylyl Cyclase C Agonists.)

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