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    CAS 1247119-33-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1247119-33-0, 1,3-thiazol-5-ylmethyl n-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydrochloride, N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]carbamic acid 5-thiazolylmethyl ester hcl, Carbamic acid, n-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester, hydrochloride (1:1), 5-thiazolylmethyl [(2r,5r)-5-amino-1,6-diphenyl-2-hexyl]carbamate hydrochloride, N-((1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)carbamic acid 5-thiazolylmethyl ester hydrochloride
    Molecular Formula
    C23H28ClN3O2S
    Molecular Weight
    446.0  g/mol
    InChI Key
    UPZSMWCRMXVNOX-MUCZFFFMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydrochloride
    2.1.2 InChI
    InChI=1S/C23H27N3O2S.ClH/c24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;/h1-10,15,17,20-21H,11-14,16,24H2,(H,26,27);1H/t20-,21-;/m1./s1
    2.1.3 InChI Key
    UPZSMWCRMXVNOX-MUCZFFFMSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CC(CCC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)N.Cl
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C[C@@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1247119-33-0

    2. 1,3-thiazol-5-ylmethyl N-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate;hydrochloride

    3. N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]carbamic Acid 5-thiazolylmethyl Ester Hcl

    4. Carbamic Acid, N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl Ester, Hydrochloride (1:1)

    5. 5-thiazolylmethyl [(2r,5r)-5-amino-1,6-diphenyl-2-hexyl]carbamate Hydrochloride

    6. N-((1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)carbamic Acid 5-thiazolylmethyl Ester Hydrochloride

    7. N-[(1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl]carbamic Acid 5-thiazolylmethyl Ester Hydrochloride

    8. Ec 700-848-8

    9. Thiazol-5-ylmethyl (2r,5r)-5-amino-1,6-diphenylhexan-2-ylcarbamate Hydrochloride

    10. Ac9025

    11. Akos027427069

    12. 1,3-thiazol-5-ylmethyl N-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate,hydrochloride

    13. Ac-28963

    14. Carbamic Acid, N-((1r,4r)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)-, 5-thiazolylmethyl Ester, Hydrochloride

    15. Db-110595

    16. A854810

    17. J-522732

    18. Thiazol-5-ylmethyl N-((2r,5r)-5-amino-1,6-diphenylhexan-2-yl)carbamate Hydrochloride

    19. (1,3-thiazol-5-yl)methyl N-[(2r,5r)-5-amino-1,6-diphenylhexan-2-yl]carbamate Hydrochloride

    2.3 Create Date
    2013-06-10
    3 Chemical and Physical Properties
    Molecular Weight 446.0 g/mol
    Molecular Formula C23H28ClN3O2S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area106
    Heavy Atom Count30
    Formal Charge0
    Complexity467
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2