loader
Please Wait
Applying Filters...

Renejix CDMO Partner for Small Molecule Oral Dosage Forms Renejix CDMO Partner for Small Molecule Oral Dosage Forms

X
menu

    Market Place

    Market Place

    Post Enquiry

    Post Enquiry
    menu

    Technical details about CAS 1378391-43-5, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    Menu

    CAS 1378391-43-5

    Manufacturers/Suppliers

    PharmaCompass

    Biophore is a research-driven global pharmaceutical company focused on niche APIs for the generic industry.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. 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
    Post Enquiry
    POST ENQUIRY