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    CAS 1292296-09-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1292296-09-3, 8-epiatazanavir, 5eqx656euv, Atazanavir s,r,s,s-diastereomer, Methyl n-[(2s)-1-[2-[(2r,3s)-2-hydroxy-3-[[(2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate, Atazanavir impurity 1
    Molecular Formula
    C38H52N6O7
    Molecular Weight
    704.9  g/mol
    InChI Key
    AXRYRYVKAWYZBR-SYEZAVJTSA-N
    FDA UNII
    5EQX656EUV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl N-[(2S)-1-[2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30+,31+,32+/m0/s1
    2.1.3 InChI Key
    AXRYRYVKAWYZBR-SYEZAVJTSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    5EQX656EUV
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1292296-09-3

    2. 8-epiatazanavir

    3. 5eqx656euv

    4. Atazanavir S,r,s,s-diastereomer

    5. Methyl N-[(2s)-1-[2-[(2r,3s)-2-hydroxy-3-[[(2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

    6. Atazanavir Impurity 1

    7. (3s,8r,9s,12s)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-,2,5,6,10,13-pentaazatetradecanedioic Acid 1,14-dimethyl Ester

    8. 1,14-dimethyl (3s,8r,9s,12s)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-2,5,6,10,13-pentaazatetradecanedioate

    9. 2,5,6,10,13-pentaazatetradecanedioic Acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, 1,14-dimethyl Ester, (3s,8r,9s,12s)-

    10. Methyl ((5s,10r,11s,14s)-11-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-((4-(pyridin-2-yl)phenyl)methyl)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl)carbamate

    11. Unii-5eqx656euv

    12. Schembl3130450

    13. Dtxsid40629138

    14. Atazanavir Sulfate Impurity E [ep]

    15. Zinc77271846

    16. Atazanavir Sulfate Impurity E [ep Impurity]

    17. Methyl [(5s,10r,11s,14s)-11-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-{[4-(pyridin-2-yl)phenyl]methyl}-2-oxa-4,7,8,12-tetraazahexadecan-14-yl]carbamate (non-preferred Name)

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 704.9 g/mol
    Molecular Formula C38H52N6O7
    XLogP35.6
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count18
    Exact Mass704.38974802 g/mol
    Monoisotopic Mass704.38974802 g/mol
    Topological Polar Surface Area171 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity1110
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1