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    Taniborbactam

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1613267-49-4, Vnrx-5133, Vnrx5133, Taniborbactam [inn], Taniborbactam [usan], Taniborbactam free base
    Molecular Formula
    C19H28BN3O5
    Molecular Weight
    389.3  g/mol
    InChI Key
    PFZUWUXKQPRWAL-PXCJXSSVSA-N
    FDA UNII
    8IGQ156Z07
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-3-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
    2.1.2 InChI
    InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12?,14?,16-/m0/s1
    2.1.3 InChI Key
    PFZUWUXKQPRWAL-PXCJXSSVSA-N
    2.1.4 Canonical SMILES
    B1(C(CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O
    2.1.5 Isomeric SMILES
    B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O
    2.2 Other Identifiers
    2.2.1 UNII
    8IGQ156Z07
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (3r)-3-(((trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-2-hydroxy-3,4-dihydro-2h-1,2-benzoxaborinine-8-carboxylic Acid

    2. 2h-1,2-benzoxaborin-8-carboxylic Acid, 3-((2-(trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-3,4-dihydro-2-hydroxy-, (3r)-

    3. Vnrx-5133

    2.3.2 Depositor-Supplied Synonyms

    1. 1613267-49-4

    2. Vnrx-5133

    3. Vnrx5133

    4. Taniborbactam [inn]

    5. Taniborbactam [usan]

    6. Taniborbactam Free Base

    7. 8igq156z07

    8. (3r)-3-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic Acid

    9. 2h-1,2-benzoxaborin-8-carboxylic Acid, 3-((2-(trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-3,4-dihydro-2-hydroxy-, (3r)-

    10. (3~{r})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic Acid

    11. Taniborbactam (usan/inn)

    12. Unii-8igq156z07

    13. Chembl4463697

    14. Chembl4584705

    15. Chembl4594290

    16. Schembl15778142

    17. Schembl15778144

    18. Schembl15779391

    19. Gtpl10774

    20. Ex-a5157

    21. Who 10817

    22. Hy-109124

    23. Cs-0078360

    24. D11718

    25. (3r)-3-(((trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-2-hydroxy-3,4-dihydro-2h-1,2-benzoxaborinine-8-carboxylic Acid

    26. (3r)-3-((2-(trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-3,4-dihydro-2-hydroxy-2h-1,2-benzoxaborin-8-carboxylic Acid

    27. (r)-3-(2-((1s,4r)-rel-4-((2-aminoethyl)amino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2h-benzo[e][1,2]oxaborinine-8-carboxylic Acid

    28. (r)-3-(2-((1s,4r)-rel-4-((2-aminoethyl)amino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2h-benzo[e][1,2]oxaborinine-8-carboxylicacid

    29. (r)-3-(2-(trans-4-(2-aminoethylamino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2h-benzo[e][1,2]oxaborinine-8-carboxylic Acid

    2.4 Create Date
    2014-08-18
    3 Chemical and Physical Properties
    Molecular Weight 389.3 g/mol
    Molecular Formula C19H28BN3O5
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass389.2122012 g/mol
    Monoisotopic Mass389.2122012 g/mol
    Topological Polar Surface Area134 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity544
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1