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  • 1-Deaminoglypressin ,Glypressin, 1-deamino ,1-Deamino-triglycyl-8-lysi
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    1-Deaminoglypressin
    Glypressin, 1-deamino
    1-Deamino-triglycyl-8-lysine-vasopressin
    1-Deamino-(8-lys-N-(gly-gly-gly))-VP
    Vasopressin, 1-(3-mercaptopropanoic acid)-8-(N6-(N-(N-glycylglycyl)glycyl)-L-lysine)-
    80741-20-4

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight1212.35752 [g/mol]
    Molecular FormulaC52H73N15O15S2
    XLogP-6.1
    H-Bond Donor15
    H-Bond Acceptor16
    Rotatable Bond Count25
    Tautomer Count1001
    Exact Mass1211.485198
    MonoIsotopic Mass1211.485198
    Topological Polar Surface Area487
    Heavy Atom Count84
    Formal Charge0
    Complexity2340
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count7
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: N-[6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-1-[(2-
    amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-
    (3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,
    18-pentaoxo-13-(phenylmethyl)1,2-dithia-5,8,11,14,
    17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
    Canonical SMILES: C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)
    CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)
    CN)C(=O)NCC(=O)N
    InChI: InChI=1/C52H73N15O15S2/c53-24-43(73)58-27-45(75)59-26-44(74)57-18-5-4-9-
    32(46(76)60-25-41(56)71)63-51(81)38-10-6-19-67(38)52(82)37-28-84-83-20-
    17-42(72)61-34(22-30-11-13-31(68)14-12-30)48(78)64-35(21-29-7-2-1-3-8-
    29)49(79)62-33(15-16-39(54)69)47(77)65-36(23-40(55)70)50(80)66-37/h1-3,
    7-8,11-14,32-38,68H,4-6,9-10,15-28,53H2,(H2,54,69)(H2,55,70)(H2,56,
    71)(H,57,74)(H,58,73)(H,59,75)(H,60,76)(H,61,72)(H,62,79)(H,63,81)(H,64,
    78)(H,65,77)(H,66,80)/f/h57-66H,54-56H2

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