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    Rencofilstat

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    2D Structure
    Also known as: Crv431, Cpi-431, Crv-431, Cpi-431-32, Rencofilstat [usan], M3h4d91ay5
    Molecular Formula
    C67H122N12O13
    Molecular Weight
    1303.8  g/mol
    InChI Key
    KBARHGHBFILILC-NGIJKBHDSA-N
    FDA UNII
    M3H4D91AY5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]acetamide
    2.1.2 InChI
    InChI=1S/C67H122N12O13/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
    2.1.3 InChI Key
    KBARHGHBFILILC-NGIJKBHDSA-N
    2.1.4 Canonical SMILES
    CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CCCCCCNC(=O)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C
    2.1.5 Isomeric SMILES
    CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)CCCCCCNC(=O)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    M3H4D91AY5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Crv-431

    2. Crv431

    3. N-((7r,8r)-8-((2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,8,10,16,20,23,25,28,31-decamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-8-h

    2.3.2 Depositor-Supplied Synonyms

    1. Crv431

    2. Cpi-431

    3. Crv-431

    4. Cpi-431-32

    5. Rencofilstat [usan]

    6. M3h4d91ay5

    7. 1383420-08-3

    8. Rencofilstat [inn]

    9. Unii-m3h4d91ay5

    10. Cpi431

    11. Chembl4297487

    12. Gtpl11612

    13. Who 11781

    14. 6-((2s,3r,4r)-10-acetamido-3-hydroxy-4-methyl-2-(methylamino)decanoic Acid)-8-(n-methyl-dalanine)cyclosporin A; 1,11-anhydro(l-alanyl-d-alanyl-n-methyl-l-leucyl-n-methyl-l-leucyl-n-methyl-l-valyl-(3r,4r)-10-acetamido-3-hydroxyn,4-dimethyl-l-2-aminodecanoyl-l-2-aminobutanoyl-nmethyl-d-alanyl-n-methyl-l-leucyl-l-valyl-n-methyl-l-leucine)

    15. Cyclosporin A, 6-((2s,3r,4r)-10-(acetylamino)-3-hydroxy-4-methyl-2-(methylamino)decanoic Acid)-8-(n-methyl-d-alanine)-

    16. N-((7r,8r)-8-((2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,8,10,16,20,23,25,28,31-decamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-8-h

    17. N-((7r,8r)-8-((2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,8,10,16,20,23,25,28,31-decamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-8-hydroxy-7-methyloctyl)acetamide

    18. N-[(7r,8r)-8-[(2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-8-hydroxy-7-methyloctyl]acetamide

    19. N-[(7r,8r)-8-[(2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]acetamide

    2.4 Create Date
    2018-09-09
    3 Chemical and Physical Properties
    Molecular Weight 1303.8 g/mol
    Molecular Formula C67H122N12O13
    XLogP38.1
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count20
    Exact Mass1302.92543199 g/mol
    Monoisotopic Mass1302.92543199 g/mol
    Topological Polar Surface Area308 Ų
    Heavy Atom Count92
    Formal Charge0
    Complexity2490
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1