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    Ibodutant

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 522664-63-7, Men-15596, Ibodutant [inn], Men15596, 1h7rsq28bj, 6-methyl-n-[1-[[(2r)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
    Molecular Formula
    C37H48N4O4S
    Molecular Weight
    644.9  g/mol
    InChI Key
    YQYSVMKCMIUCHY-WJOKGBTCSA-N
    FDA UNII
    1H7RSQ28BJ
    Ibodutant has been used in trials studying the treatment of Irritable Bowel Syndrome and Irritable Bowel Syndrome With Diarrhea.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
    2.1.2 InChI
    InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
    2.1.3 InChI Key
    YQYSVMKCMIUCHY-WJOKGBTCSA-N
    2.1.4 Canonical SMILES
    CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CC4=CC=CC=C4)C(=O)NCC5CCN(CC5)CC6CCOCC6
    2.1.5 Isomeric SMILES
    CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)NCC5CCN(CC5)CC6CCOCC6
    2.2 Other Identifiers
    2.2.1 UNII
    1H7RSQ28BJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 522664-63-7

    2. Men-15596

    3. Ibodutant [inn]

    4. Men15596

    5. 1h7rsq28bj

    6. 6-methyl-n-[1-[[(2r)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

    7. Men 15596

    8. Unii-1h7rsq28bj

    9. (r)-6-methyl-n-(1-((1-oxo-3-phenyl-1-(((1-((tetrahydro-2h-pyran-4-yl)methyl)piperidin-4-yl)methyl)amino)propan-2-yl)carbamoyl)cyclopentyl)benzo[b]thiophene-2-carboxamide

    10. Ibodutant [who-dd]

    11. Schembl464393

    12. Chembl266125

    13. Gtpl2117

    14. C37h48n4o4s

    15. Dtxsid20966639

    16. Bdbm50476750

    17. Db12042

    18. 6-methylbenzo(b)thiophene-2-carboxylic Acid (1-(2-phenyl-((1-(tetrahydropyran-4-ylmethyl)piperidin-4-ylmethyl)carbamoyl)ethylcarbamoyl)cyclophenyl)amide

    19. Hy-14770

    20. Cs-0003551

    21. Q5984345

    22. 6-methyl-n-(1-(((2r)-1-((1-(oxan-4-ylmethyl)piperidin-4- Yl)methylamino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)cyclopentyl)-1-benzothiophene-2-carboxamide

    23. Benzo(b)thiophene-2-carboxamide, 6-methyl-n-(1-((((1r)-2-oxo-1-(phenylmethyl)-2-(((1-((tetrahydro-2h-pyran-4-yl)methyl)-4-piperidinyl)methyl)amino)ethyl)amino)carbonyl)cyclopentyl)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 644.9 g/mol
    Molecular Formula C37H48N4O4S
    XLogP36
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass644.33962720 g/mol
    Monoisotopic Mass644.33962720 g/mol
    Topological Polar Surface Area128 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of diarrhoea-predominant irritable bowel Syndrome