
 Faldaprevir

106111  0  0  0  0  0  0  0  0999 V2000
   12.4680   18.4539   -3.6025 C   0  0  0  0  0
   11.7805   17.6734   -2.4847 C   0  0  0  0  0
   11.8297   18.4595   -1.1755 C   0  0  0  0  0
   10.3300   17.3615   -2.8630 C   0  0  0  0  0
    9.7456   18.0240   -3.7130 O   0  0  0  0  0
    9.8027   16.3267   -2.1197 N   0  0  0  0  0
    8.5362   15.8108   -2.2300 C   0  0  0  0  0
    8.0675   14.9671   -1.3368 N   0  0  0  0  0
    6.7318   14.7010   -1.6198 C   0  0  0  0  0
    6.2576   15.2609   -2.7903 C   0  0  0  0  0
    7.4939   16.1856   -3.5240 S   0  0  0  0  0
    5.8804   13.9552   -0.7037 C   0  0  0  0  0
    4.5887   14.3454   -0.6562 N   0  0  0  0  0
    3.7670   13.8331    0.2827 C   0  0  0  0  0
    4.2234   12.8595    1.1931 C   0  0  0  0  0
    3.3406   12.3871    2.1919 C   0  0  0  0  0
    2.0276   12.8562    2.2845 C   0  0  0  0  0
    1.5571   13.7839    1.3616 C   0  0  0  0  0
    2.4376   14.2746    0.3817 C   0  0  0  0  0
    1.8006   15.5862   -0.8679 Br  0  0  0  0  0
    0.2881   14.2952    1.3787 O   0  0  0  0  0
   -0.7465   13.4716    1.9034 C   0  0  0  0  0
    5.5604   12.4034    1.0672 C   0  0  0  0  0
    6.4019   12.9818    0.1220 C   0  0  0  0  0
    5.9820   11.4349    1.9501 O   0  0  0  0  0
    7.0102   10.5515    1.4971 C   0  0  0  0  0
    8.3913   10.9680    2.0079 C   0  0  0  0  0
    9.1947    9.6642    1.9841 C   0  0  0  0  0
    8.1941    8.6136    2.1828 N   0  0  0  0  0
    6.8533    9.1856    2.1761 C   0  0  0  0  0
    8.5774    7.3697    2.6435 C   0  0  0  0  0
    9.7567    7.0076    2.5433 O   0  0  0  0  0
    7.5367    6.5216    3.4216 C   0  0  0  0  0
    7.0054    5.2289    2.7383 C   0  0  0  0  0
    6.0605    4.4967    3.7242 C   0  0  0  0  0
    6.1767    5.5937    1.4928 C   0  0  0  0  0
    8.1204    4.2567    2.3238 C   0  0  0  0  0
    8.1968    6.2312    4.6972 N   0  0  0  0  0
    8.1453    7.0311    5.7959 C   0  0  0  0  0
    8.7327    6.7634    6.8295 O   0  0  0  0  0
    7.3479    8.1067    5.6044 O   0  0  0  0  0
    6.9166    8.7880    6.7754 C   0  0  0  0  0
    6.4689   10.1960    6.4068 C   0  0  0  0  0
    5.4782   10.5756    7.4984 C   0  0  0  0  0
    4.9125    9.2606    8.0356 C   0  0  0  0  0
    5.6267    8.1510    7.2798 C   0  0  0  0  0
    9.9859    9.5117    0.6709 C   0  0  0  0  0
    9.6440   10.0450   -0.3795 O   0  0  0  0  0
   11.0963    8.7067    0.8100 N   0  0  0  0  0
   12.0690    8.4934   -0.2463 C   0  0  0  0  0
   13.0345    7.3260   -0.0500 C   0  0  0  0  0
   11.9490    7.2174   -1.0772 C   0  0  0  0  0
   12.3081    7.1919   -2.4989 C   0  0  0  0  0
   13.1860    6.3634   -3.0789 C   0  0  0  0  0
   12.6931    9.7416   -0.8170 C   0  0  0  0  0
   12.5540   10.1662   -1.9560 O   0  0  0  0  0
   13.4755   10.3940    0.0737 O   0  0  0  0  0
   12.4307   17.8910   -4.5433 H   0  0  0  0  0
   13.5197   18.6400   -3.3616 H   0  0  0  0  0
   11.9831   19.4196   -3.7771 H   0  0  0  0  0
   12.3136   16.7227   -2.3532 H   0  0  0  0  0
   11.2669   19.3967   -1.2565 H   0  0  0  0  0
   12.8627   18.7055   -0.9081 H   0  0  0  0  0
   11.3965   17.8873   -0.3498 H   0  0  0  0  0
   10.3218   15.9502   -1.3401 H   0  0  0  0  0
    5.2667   15.1971   -3.2153 H   0  0  0  0  0
    3.6851   11.6575    2.9222 H   0  0  0  0  0
    1.4001   12.4936    3.0938 H   0  0  0  0  0
   -0.9367   13.7428    2.9456 H   0  0  0  0  0
   -0.5373   12.4004    1.8144 H   0  0  0  0  0
   -1.6529   13.6739    1.3262 H   0  0  0  0  0
    7.4475   12.7206    0.0252 H   0  0  0  0  0
    6.9958   10.4057    0.4086 H   0  0  0  0  0
    8.3076   11.3436    3.0359 H   0  0  0  0  0
    8.8471   11.7680    1.4189 H   0  0  0  0  0
    9.9055    9.6562    2.8193 H   0  0  0  0  0
    6.1532    8.5336    1.6504 H   0  0  0  0  0
    6.5079    9.2991    3.2090 H   0  0  0  0  0
    6.6642    7.1409    3.6419 H   0  0  0  0  0
    6.5974    4.1416    4.6115 H   0  0  0  0  0
    5.5943    3.6227    3.2571 H   0  0  0  0  0
    5.2562    5.1588    4.0655 H   0  0  0  0  0
    6.7874    6.0961    0.7353 H   0  0  0  0  0
    5.3424    6.2543    1.7521 H   0  0  0  0  0
    5.7461    4.6961    1.0290 H   0  0  0  0  0
    8.7722    4.6935    1.5598 H   0  0  0  0  0
    7.6959    3.3382    1.8997 H   0  0  0  0  0
    8.7399    3.9610    3.1744 H   0  0  0  0  0
    8.9436    5.5482    4.7228 H   0  0  0  0  0
    7.6879    8.8278    7.5540 H   0  0  0  0  0
    5.9816   10.2079    5.4254 H   0  0  0  0  0
    7.3124   10.8910    6.3509 H   0  0  0  0  0
    5.9869   11.1162    8.3050 H   0  0  0  0  0
    4.6910   11.2282    7.1100 H   0  0  0  0  0
    5.1054    9.1799    9.1108 H   0  0  0  0  0
    3.8289    9.1977    7.8901 H   0  0  0  0  0
    5.8193    7.2746    7.9066 H   0  0  0  0  0
    5.0140    7.8075    6.4371 H   0  0  0  0  0
   11.0983    8.0617    1.6027 H   0  0  0  0  0
   12.9452    6.7235    0.8473 H   0  0  0  0  0
   14.0608    7.4568   -0.3759 H   0  0  0  0  0
   11.1093    6.5686   -0.8400 H   0  0  0  0  0
   11.7914    7.9117   -3.1346 H   0  0  0  0  0
   13.7287    5.6198   -2.5056 H   0  0  0  0  0
   13.3787    6.4214   -4.1452 H   0  0  0  0  0
   13.8041   11.1580   -0.4498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 61  1  0  0  0
  3 62  1  0  0  0
  3 63  1  0  0  0
  3 64  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 65  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 66  1  0  0  0
 12 24  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 22 71  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 72  1  0  0  0
 25 26  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 73  1  0  0  0
 27 28  1  0  0  0
 27 74  1  0  0  0
 27 75  1  0  0  0
 28 29  1  0  0  0
 28 47  1  0  0  0
 28 76  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 30 77  1  0  0  0
 30 78  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33 79  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 35 80  1  0  0  0
 35 81  1  0  0  0
 35 82  1  0  0  0
 36 83  1  0  0  0
 36 84  1  0  0  0
 36 85  1  0  0  0
 37 86  1  0  0  0
 37 87  1  0  0  0
 37 88  1  0  0  0
 38 39  1  0  0  0
 38 89  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 42 46  1  0  0  0
 42 43  1  0  0  0
 42 90  1  0  0  0
 43 44  1  0  0  0
 43 91  1  0  0  0
 43 92  1  0  0  0
 44 45  1  0  0  0
 44 93  1  0  0  0
 44 94  1  0  0  0
 45 46  1  0  0  0
 45 95  1  0  0  0
 45 96  1  0  0  0
 46 97  1  0  0  0
 46 98  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49 99  1  0  0  0
 50 52  1  0  0  0
 50 51  1  0  0  0
 50 55  1  0  0  0
 51 52  1  0  0  0
 51100  1  0  0  0
 51101  1  0  0  0
 52 53  1  0  0  0
 52102  1  0  0  0
 53 54  2  0  0  0
 53103  1  0  0  0
 54104  1  0  0  0
 54105  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57106  1  0  0  0
M  END

>  <Chemical Name>
Faldaprevir

>  <PubChem CID>
42601552

>  <Formula>
C40H49BrN6O9S

>  <Molecular Weight>
869.829000

>  <IUPAC Name>
(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O

>  <Isomeric SMILES>
CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1

>  <InChI Key>
LLGDPTDZOVKFDU-XUHJSTDZSA-N

