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    CAS 1378391-43-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1378391-43-5, L-proline, n-(methoxycarbonyl)-l-valyl-5-methyl-, 3-[2-[[[(2s,4s)-1-[(1,1-dimethylethoxy)carbonyl]-4-(methoxymethyl)-2-pyrrolidinyl]carbonyl]oxy]acetyl]-8,9,10,11-tetrahydro-8-oxo-5h-benzo[d]naphtho[2,3-b]pyran-9-yl ester, (5s)-, Schembl15355427, Ac-29304, Ds-018136, 1-tert-butyl 2-(2-(9-(((2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carbonyl)oxy)-8-oxo-8,9,10,11-tetrahydro-5h-dibenzo[c,g]chromen-3-yl)-2-oxoethyl) (2s,4s)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
    Molecular Formula
    C44H55N3O13
    Molecular Weight
    833.9  g/mol
    InChI Key
    VIUSEVDFPVOBFC-LDPDKXDZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-O-tert-butyl 2-O-[2-[9-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
    2.1.2 InChI
    InChI=1S/C44H55N3O13/c1-23(2)37(45-42(53)56-8)39(50)47-24(3)9-13-32(47)41(52)59-35-14-11-26-17-31-29-12-10-27(16-28(29)21-57-36(31)18-30(26)38(35)49)34(48)22-58-40(51)33-15-25(20-55-7)19-46(33)43(54)60-44(4,5)6/h10,12,16-18,23-25,32-33,35,37H,9,11,13-15,19-22H2,1-8H3,(H,45,53)/t24-,25-,32-,33-,35?,37-/m0/s1
    2.1.3 InChI Key
    VIUSEVDFPVOBFC-LDPDKXDZSA-N
    2.1.4 Canonical SMILES
    CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C(=O)OC2CCC3=CC4=C(C=C3C2=O)OCC5=C4C=CC(=C5)C(=O)COC(=O)C6CC(CN6C(=O)OC(C)(C)C)COC
    2.1.5 Isomeric SMILES
    C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)OC2CCC3=CC4=C(C=C3C2=O)OCC5=C4C=CC(=C5)C(=O)COC(=O)[C@@H]6C[C@@H](CN6C(=O)OC(C)(C)C)COC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1378391-43-5

    2. L-proline, N-(methoxycarbonyl)-l-valyl-5-methyl-, 3-[2-[[[(2s,4s)-1-[(1,1-dimethylethoxy)carbonyl]-4-(methoxymethyl)-2-pyrrolidinyl]carbonyl]oxy]acetyl]-8,9,10,11-tetrahydro-8-oxo-5h-benzo[d]naphtho[2,3-b]pyran-9-yl Ester, (5s)-

    3. Schembl15355427

    4. Ac-29304

    5. Ds-018136

    6. 1-tert-butyl 2-(2-(9-(((2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carbonyl)oxy)-8-oxo-8,9,10,11-tetrahydro-5h-dibenzo[c,g]chromen-3-yl)-2-oxoethyl) (2s,4s)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 833.9 g/mol
    Molecular Formula C44H55N3O13
    XLogP35.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count16
    Exact Mass833.37348882 g/mol
    Monoisotopic Mass833.37348882 g/mol
    Topological Polar Surface Area193 Ų
    Heavy Atom Count60
    Formal Charge0
    Complexity1630
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1