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    CAS 401566-80-1
    Also known as: 401566-80-1, Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate, (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester, Schembl1335569, Bra56680, Cs-m1875
    Molecular Formula
    C27H38N6O3S
    Molecular Weight
    526.7  g/mol
    InChI Key
    PMBLBXYTGVIKEP-GOTSBHOMSA-N
    1 2D Structure

    CAS 401566-80-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C27H38N6O3S/c1-20-16-24(33(28-20)21-8-6-5-7-9-21)30-12-10-29(11-13-30)22-17-23(25(34)31-14-15-37-19-31)32(18-22)26(35)36-27(2,3)4/h5-9,16,22-23H,10-15,17-19H2,1-4H3/t22-,23-/m0/s1
    2.1.3 InChI Key
    PMBLBXYTGVIKEP-GOTSBHOMSA-N
    2.1.4 Canonical SMILES
    CC1=NN(C(=C1)N2CCN(CC2)C3CC(N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5
    2.1.5 Isomeric SMILES
    CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 401566-80-1

    2. Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

    3. (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic Acid Tert-butyl Ester

    4. Schembl1335569

    5. Bra56680

    6. Cs-m1875

    7. Akos037650174

    8. Cs-14399

    9. C12365

    10. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylicacidtert-butylester

    11. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazole-5-yl)piperazine-1-yl]-2-(thiazolidine-3-ylcarbonyl)pyrrolidine-1-carboxylic Acid Tert-butyl Ester

    12. 1-pyrrolidinecarboxylic Acid,4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-,1,1-dimethylethyl Ester,(2s,4s)-

    13. 3-{(2s,4s)-1-(1,1-dimethylethyloxycarbonyl)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 526.7 g/mol
    Molecular Formula C27H38N6O3S
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass526.27261027 g/mol
    Monoisotopic Mass526.27261027 g/mol
    Topological Polar Surface Area99.4 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity811
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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                                        Teneligliptin Hydrobromide
                                        Founded in 2008, Shanghai Jinli Biotechnology Co., Ltd. is a scientific and technological industrial ente...
                                        Founded in 2008, Shanghai Jinli Biotechnology Co., Ltd. is a scientific and technological industrial enterprise that specializes in the research and development, production, and sales of pharmaceutical intermediates and health care products, and has the right to self-export. The company is located in Jinshan Sub-district of Shanghai Chemical Industry Zone, adjacent to Shanghai Petrochemical in the west, Shanghai Chemical Industry Zone in the east, G15 and S4 expressway Tingwei highway exit, the transportation is very convenient and the geographical position is superior.
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                                        Survival Technologies Pvt. Ltd.

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                                          BOC-L-HYDROXYPROLINE

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                                          13726-69-7
                                          Teneligliptin Hydrobromide
                                          SURVIVAL is one of the leading manufacturers in the field of Fine and Specialty Chemicals actively involv...
                                          SURVIVAL is one of the leading manufacturers in the field of Fine and Specialty Chemicals actively involved in CRAMS, Custom Synthesis & Bulk Production offering new generation products in complex chemistry to Pharmaceutical, Agrochemical and Petrochemical companies. It has a very strong R&D set up & we can assure fast turn around in Synthsizing molecules. With our deep understanding of science and chemistry, we are into functional chemistry, custom synthesis and contract manufacturing catering to many reputed Indian and overseas customers.
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                                          Survival Technologies Pvt. Ltd.

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                                            BOC-L-HYDROXYPROLINE

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                                            13726-69-7
                                            Teneligliptin Hydrobromide
                                            SURVIVAL is one of the leading manufacturers in the field of Fine and Specialty Chemicals actively involv...
                                            SURVIVAL is one of the leading manufacturers in the field of Fine and Specialty Chemicals actively involved in CRAMS, Custom Synthesis & Bulk Production offering new generation products in complex chemistry to Pharmaceutical, Agrochemical and Petrochemical companies. It has a very strong R&D set up & we can assure fast turn around in Synthsizing molecules. With our deep understanding of science and chemistry, we are into functional chemistry, custom synthesis and contract manufacturing catering to many reputed Indian and overseas customers.
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                                            Vidgas Science & Technologies

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                                              ((2S,4S)-4-(4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)pipera...

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                                              760937-92-6
                                              Teneligliptin Hydrobromide
                                              VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers wit...
                                              VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers with the highest quality SFC and HPLC purification and isolation solutions that market has to offer. With our 25 years of HPLC experience, we are able to provide variety of products with custom tailored answers for even most difficult separations. Our team of professional Chromatographers is available to assist in HPLC and SFC methods development solutions. Here at VIDGAS we are constantly innovating and pursuing the limits of HPLC and SFC.
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                                              fermion-oy-2024-05-13

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                                              Inke S.A: APIs manufacturing plant.

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