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 2050038-81-6, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    Menu

    2050038-81-6

    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: 2050038-81-6, 1-pyrrolidinecarboxylic acid, 3-[2-[(ethoxycarbonyl)[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-, phenylmethyl ester, (3r,4s)-, Abt-494 intermediate, Schembl18767291, Dtxsid101099463, Amy25492
    Molecular Formula
    C32H35N5O7S
    Molecular Weight
    633.7  g/mol
    InChI Key
    ITDMYESIPHGZCQ-RSXGOPAZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C32H35N5O7S/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25/h6-17,24,26H,4-5,18-21H2,1-3H3/t24-,26+/m1/s1
    2.1.3 InChI Key
    ITDMYESIPHGZCQ-RSXGOPAZSA-N
    2.1.4 Canonical SMILES
    CCC1CN(CC1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OCC)C(=O)OCC5=CC=CC=C5
    2.1.5 Isomeric SMILES
    CC[C@@H]1CN(C[C@@H]1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OCC)C(=O)OCC5=CC=CC=C5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2050038-81-6

    2. 1-pyrrolidinecarboxylic Acid, 3-[2-[(ethoxycarbonyl)[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-, Phenylmethyl Ester, (3r,4s)-

    3. Abt-494 Intermediate

    4. Schembl18767291

    5. Dtxsid101099463

    6. Amy25492

    7. (3r,4s)-benzyl 3-(2-((ethoxycarbonyl)(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

    8. (3r,4s)-benzyl3-(2-((ethoxycarbonyl)(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

    2.3 Create Date
    2017-08-04
    3 Chemical and Physical Properties
    Molecular Weight 633.7 g/mol
    Molecular Formula C32H35N5O7S
    XLogP34.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count12
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area149
    Heavy Atom Count45
    Formal Charge0
    Complexity1140
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    Post Enquiry
    POST ENQUIRY