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    CAS 54639-48-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 54639-48-4, Ghyh, (6r,7r)-3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester, 7-phenyl acetamido-3-hydroxy-3-cephem-4-carboxylic acid diphenylmethyl ester, Benzhydryl (6r,7r)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, (6r,7r)-benzhydryl 3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate
    Molecular Formula
    C28H24N2O5S
    Molecular Weight
    500.6  g/mol
    InChI Key
    HJINVAQLVZRFTL-YIXXDRMTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzhydryl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1
    2.1.3 InChI Key
    HJINVAQLVZRFTL-YIXXDRMTSA-N
    2.1.4 Canonical SMILES
    C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O
    2.1.5 Isomeric SMILES
    C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54639-48-4

    2. Ghyh

    3. (6r,7r)-3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Diphenyl Methyl Ester

    4. 7-phenyl Acetamido-3-hydroxy-3-cephem-4-carboxylic Acid Diphenylmethyl Ester

    5. Benzhydryl (6r,7r)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    6. (6r,7r)-benzhydryl 3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

    7. 3(6r,7r)-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Ac

    8. Benzhydryl (6r,7r)-3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    9. Ec 611-177-4

    10. Schembl9698012

    11. Dtxsid40716259

    12. Bcp12087

    13. Mfcd00191259

    14. Zinc21991808

    15. Akos015888296

    16. Ac-7595

    17. As-11706

    18. Cs-0368226

    19. 639p484

    20. A830278

    21. Benzhydryl 7beta-phenylacetamido-3-hydroxy-ceph-3-em-4-carboxylate

    22. Benzhydryl 7beta-[(phenylacetyl)amino]-3-hydroxy-3-cephem-4-carboxylate

    23. 3-hydroxy-7beta-(phenylacetylamino)cepham-3-ene-4-carboxylic Acid Diphenylmethyl Ester

    24. 3-hydroxy-7beta-phenylacetylamino-3-cephem-4-carboxylic Acid Diphenylmethyl Ester

    25. (6r,7r)-benzhydryl3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    26. 6r,7r)-3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Diphenyl Methyl Ester

    27. Benzhydryl(6r,7r)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    28. Diphenylmethyl (6r,7r)-3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

    2.3 Create Date
    2011-12-26
    3 Chemical and Physical Properties
    Molecular Weight 500.6 g/mol
    Molecular Formula C28H24N2O5S
    XLogP34.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass500.14059304 g/mol
    Monoisotopic Mass500.14059304 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity840
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1