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    Amylin

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 198328-30-2, Kcntatcatqrla-oh, Amylin(1-13)(human), Dap (1-13) (human), Mfcd00079793, Insulinoma amyloid peptide (1-13) (human)
    Molecular Formula
    C54H95N19O19S2
    Molecular Weight
    1378.6  g/mol
    InChI Key
    NUJHDVYKOOSMFN-UOJHWKIISA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
    2.1.2 InChI
    InChI=1S/C54H95N19O19S2/c1-22(2)18-32(46(84)64-25(5)53(91)92)67-44(82)30(13-11-17-61-54(59)60)65-45(83)31(14-15-36(57)77)66-51(89)39(27(7)75)71-41(79)23(3)62-48(86)34-20-93-94-21-35(69-43(81)29(56)12-9-10-16-55)49(87)68-33(19-37(58)78)47(85)73-38(26(6)74)50(88)63-24(4)42(80)72-40(28(8)76)52(90)70-34/h22-35,38-40,74-76H,9-21,55-56H2,1-8H3,(H2,57,77)(H2,58,78)(H,62,86)(H,63,88)(H,64,84)(H,65,83)(H,66,89)(H,67,82)(H,68,87)(H,69,81)(H,70,90)(H,71,79)(H,72,80)(H,73,85)(H,91,92)(H4,59,60,61)/t23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1
    2.1.3 InChI Key
    NUJHDVYKOOSMFN-UOJHWKIISA-N
    2.1.4 Canonical SMILES
    CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(=O)N)NC(=O)C(CCCCN)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)C(C)O
    2.1.5 Isomeric SMILES
    C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 198328-30-2

    2. Kcntatcatqrla-oh

    3. Amylin(1-13)(human)

    4. Dap (1-13) (human)

    5. Mfcd00079793

    6. Insulinoma Amyloid Peptide (1-13) (human)

    7. H-lys-cys-asn-thr-ala-thr-cys-ala-thr-gln-arg-leu-ala-oh

    8. Amylin (1-13) (human) (h-lys-cys(1)-asn-thr-ala-thr-cys(1)-ala-thr-gln-arg-leu-ala-oh)

    2.3 Create Date
    2016-01-08
    3 Chemical and Physical Properties
    Molecular Weight 1378.6 g/mol
    Molecular Formula C54H95N19O19S2
    XLogP3-9.9
    Hydrogen Bond Donor Count22
    Hydrogen Bond Acceptor Count24
    Rotatable Bond Count33
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area700
    Heavy Atom Count94
    Formal Charge0
    Complexity2700
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1