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    Chemistry

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    Also known as: Pentetreotide, 138661-02-6, Pentetreotide (jan/inn), Schembl1651014, Schembl23309836, 2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
    Molecular Formula
    C63H87N13O19S2
    Molecular Weight
    1394.6  g/mol
    InChI Key
    CNLWNYCFDMAZCB-UHFFFAOYSA-N
    Pentetreotide
    1 2D Structure

    Pentetreotide

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
    2.1.2 InChI
    InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
    2.1.3 InChI Key
    CNLWNYCFDMAZCB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 111 In -pentetreotide

    2. 111-indium-pentetreotide

    3. In-111 Pentetreotide

    4. Indium In 111 Pentetreotide

    5. Indium Ln-111 Pentetreotide

    6. Indium-pentetreotide

    7. Octreoscan

    8. Octreoscan 111

    9. Pentetreotide

    2.2.2 Depositor-Supplied Synonyms

    1. Pentetreotide

    2. 138661-02-6

    3. Pentetreotide (jan/inn)

    4. Schembl1651014

    5. Schembl23309836

    6. 2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic Acid

    7. Ft-0701094

    8. D01859

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 1394.6 g/mol
    Molecular Formula C63H87N13O19S2
    XLogP3-9.4
    Hydrogen Bond Donor Count17
    Hydrogen Bond Acceptor Count25
    Rotatable Bond Count34
    Exact Mass1393.56825994 g/mol
    Monoisotopic Mass1393.56825994 g/mol
    Topological Polar Surface Area545 Ų
    Heavy Atom Count97
    Formal Charge0
    Complexity2590
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count10
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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