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    Trypsinogen

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Trypsinogen from bovine pancreas, 9002-08-8, Einecs 232-651-3, (2s,5s,8s,11s,14s)-2-(4-aminobutyl)-14-((s)-2-((s)-1-((s)-2-aminopropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-5,8,11-tris(carboxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecane-1,16-dioic acid
    Molecular Formula
    C39H55N9O17
    Molecular Weight
    921.9  g/mol
    InChI Key
    NDIORHLFYZGYPG-FNRPHRCSSA-N
    The inactive proenzyme of trypsin secreted by the pancreas, activated in the duodenum via cleavage by enteropeptidase. (Stedman, 25th ed)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C39H55N9O17/c1-19(41)38(63)48-13-7-11-27(48)37(62)47-22(14-20-8-3-2-4-9-20)32(57)43-24(16-29(51)52)34(59)45-26(18-31(55)56)36(61)46-25(17-30(53)54)35(60)44-23(15-28(49)50)33(58)42-21(39(64)65)10-5-6-12-40/h2-4,8-9,19,21-27H,5-7,10-18,40-41H2,1H3,(H,42,58)(H,43,57)(H,44,60)(H,45,59)(H,46,61)(H,47,62)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,64,65)/t19-,21-,22-,23-,24-,25-,26-,27-/m0/s1
    2.1.3 InChI Key
    NDIORHLFYZGYPG-FNRPHRCSSA-N
    2.1.4 Canonical SMILES
    CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)N
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Trypsinogen 1

    2.2.2 Depositor-Supplied Synonyms

    1. Trypsinogen From Bovine Pancreas

    2. 9002-08-8

    3. Einecs 232-651-3

    4. (2s,5s,8s,11s,14s)-2-(4-aminobutyl)-14-((s)-2-((s)-1-((s)-2-aminopropanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-5,8,11-tris(carboxymethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecane-1,16-dioic Acid

    2.3 Create Date
    2015-11-11
    3 Chemical and Physical Properties
    Molecular Weight 921.9 g/mol
    Molecular Formula C39H55N9O17
    XLogP3-8.9
    Hydrogen Bond Donor Count13
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count28
    Exact Mass921.37159132 g/mol
    Monoisotopic Mass921.37159132 g/mol
    Topological Polar Surface Area433 Ų
    Heavy Atom Count65
    Formal Charge0
    Complexity1770
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1