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    Neurotensin

    PharmaCompass
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    2D Structure
    Also known as: Neurotensin, 64088-62-6, 39379-15-2, (d-tyr11)-neurotensin, Mfcd00076685, Ls-15540
    Molecular Formula
    C78H121N21O20
    Molecular Weight
    1672.9  g/mol
    InChI Key
    PCJGZPGTCUMMOT-UHFFFAOYSA-N
    A biologically active tridecapeptide isolated from the hypothalamus. It has been shown to induce hypotension in the rat, to stimulate contraction of guinea pig ileum and rat uterus, and to cause relaxation of rat duodenum. There is also evidence that it acts as both a peripheral and a central nervous system neurotransmitter.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[2-[[2-[[1-[2-[[2-[[1-[6-amino-2-[[4-amino-2-[[4-carboxy-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
    2.1.2 InChI
    InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)
    2.1.3 InChI Key
    PCJGZPGTCUMMOT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Neurotensin

    2.2.2 Depositor-Supplied Synonyms

    1. Neurotensin

    2. 64088-62-6

    3. 39379-15-2

    4. (d-tyr11)-neurotensin

    5. Mfcd00076685

    6. Ls-15540

    7. L024105

    8. Q419576

    9. Pyr-leu-tyr-glu-asn-lys-pro-arg-arg-pro-d-tyr-ile-leu-oh

    10. (d-tyr11)-neurotensin (h-dl-pyr-dl-leu-dl-tyr-dl-glu-dl-asn-dl-lys-dl-pro-dl-arg-dl-arg-dl-pro-dl-tyr-dl-xiile-dl-leu-oh)

    2.3 Create Date
    2008-12-10
    3 Chemical and Physical Properties
    Molecular Weight 1672.9 g/mol
    Molecular Formula C78H121N21O20
    XLogP3-3.7
    Hydrogen Bond Donor Count21
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count50
    Exact Mass1671.90967533 g/mol
    Monoisotopic Mass1671.90967533 g/mol
    Topological Polar Surface Area674 Ų
    Heavy Atom Count119
    Formal Charge0
    Complexity3530
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count14
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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