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    SBT-272

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Schembl21062649, Sbt-272, (r)-2-amino-n-((s)-1-(((s)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)-5-guanidinopentanamide, 2356106-71-1, L-tyrosinamide, d-arginyl-n-[(1s)-5-amino-1-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]pentyl]-2,6-dimethyl-
    Molecular Formula
    C31H45N9O4
    Molecular Weight
    607.7  g/mol
    InChI Key
    XEYINAAYNXIXPY-ZNZIZOMTSA-N
    FDA UNII
    F553HAL9V8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-2-amino-N-[(2S)-1-[[(1S)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
    2.1.2 InChI
    InChI=1S/C31H45N9O4/c1-19-15-22(41)16-20(2)23(19)18-26(38-28(42)24(33)11-8-14-36-31(34)35)29(43)37-25(12-6-7-13-32)30-39-27(40-44-30)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-26,41H,6-8,11-14,17-18,32-33H2,1-2H3,(H,37,43)(H,38,42)(H4,34,35,36)/t24-,25+,26+/m1/s1
    2.1.3 InChI Key
    XEYINAAYNXIXPY-ZNZIZOMTSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC(=C1CC(C(=O)NC(CCCCN)C2=NC(=NO2)CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)N)C)O
    2.1.5 Isomeric SMILES
    CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](CCCCN)C2=NC(=NO2)CC3=CC=CC=C3)NC(=O)[C@@H](CCCN=C(N)N)N)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    F553HAL9V8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Schembl21062649

    2. Sbt-272

    3. (r)-2-amino-n-((s)-1-(((s)-5-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)-5-guanidinopentanamide

    4. 2356106-71-1

    5. L-tyrosinamide, D-arginyl-n-[(1s)-5-amino-1-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]pentyl]-2,6-dimethyl-

    2.4 Create Date
    2019-07-20
    3 Chemical and Physical Properties
    Molecular Weight 607.7 g/mol
    Molecular Formula C31H45N9O4
    XLogP31.4
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count17
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area234
    Heavy Atom Count44
    Formal Charge0
    Complexity887
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1