
 CHEMBL2419542

123127  0  0  0  0  0  0  0  0999 V2000
    4.1662   -2.1465    0.2744 C   0  0  0  0  0
    3.0718   -1.2675   -0.3315 C   0  0  0  0  0
    1.6955   -1.8139    0.0617 C   0  0  0  0  0
    3.1838    0.2128    0.0968 C   0  0  0  0  0
    4.5116    0.9042   -0.2628 C   0  0  0  0  0
    4.7565    0.8746   -1.7815 C   0  0  0  0  0
    3.8567    1.0922   -2.5896 O   0  0  0  0  0
    6.0772    0.7414   -2.1556 N   0  0  0  0  0
    6.4735    0.8269   -3.5633 C   0  0  0  0  0
    7.3781    2.0377   -3.8450 C   0  0  0  0  0
    6.6963    3.3564   -3.6328 C   0  0  0  0  0
    6.6776    4.0863   -2.4586 C   0  0  0  0  0
    5.9765    5.2397   -2.6808 N   0  0  0  0  0
    5.5220    5.2781   -3.9772 C   0  0  0  0  0
    4.7709    6.2585   -4.6362 C   0  0  0  0  0
    4.4691    6.0469   -5.9839 C   0  0  0  0  0
    4.9003    4.8985   -6.6427 C   0  0  0  0  0
    5.6447    3.9238   -5.9663 C   0  0  0  0  0
    5.9648    4.1135   -4.6052 C   0  0  0  0  0
    7.2283   -0.4396   -3.9698 C   0  0  0  0  0
    8.4127   -0.6532   -3.7467 O   0  0  0  0  0
    6.3812   -1.2985   -4.5937 O   0  0  0  0  0
    6.9783   -2.3040   -5.4211 C   0  0  0  0  0
    6.7481   -1.8504   -6.8434 C   0  0  0  0  0
    5.4404   -1.5794   -7.2792 C   0  0  0  0  0
    5.1919   -1.0655   -8.5583 C   0  0  0  0  0
    6.2788   -0.8401   -9.4174 C   0  0  0  0  0
    7.5947   -1.1198   -9.0115 C   0  0  0  0  0
    7.8174   -1.6241   -7.7186 C   0  0  0  0  0
    8.7655   -0.8694   -9.9343 C   0  0  0  0  0
    9.6619    0.0091   -9.4070 F   0  0  0  0  0
    9.4654   -2.0049  -10.2042 F   0  0  0  0  0
    8.4040   -0.3551  -11.1421 F   0  0  0  0  0
    3.7870   -0.7267   -8.9999 C   0  0  0  0  0
    3.6315    0.6040   -9.2427 F   0  0  0  0  0
    3.4382   -1.3623  -10.1517 F   0  0  0  0  0
    2.8330   -1.0557   -8.0861 F   0  0  0  0  0
    4.4866    2.3235    0.1329 N   0  0  0  0  0
    4.6755    2.7091    1.4398 C   0  0  0  0  0
    4.8726    1.8918    2.3374 O   0  0  0  0  0
    4.6233    4.2286    1.7312 C   0  0  0  0  0
    3.2130    4.5769    2.2575 C   0  0  0  0  0
    3.0369    6.0275    2.6515 C   0  0  0  0  0
    2.7441    7.0035    1.6890 C   0  0  0  0  0
    2.6826    8.3532    2.0467 C   0  0  0  0  0
    2.8901    8.7398    3.3695 C   0  0  0  0  0
    3.1603    7.7773    4.3389 C   0  0  0  0  0
    3.2302    6.4285    3.9834 C   0  0  0  0  0
    5.6673    4.4481    2.7425 N   0  0  0  0  0
    6.3648    5.5706    3.0653 C   0  0  0  0  0
    7.0437    5.5664    4.0970 O   0  0  0  0  0
    6.3752    6.7773    2.1288 C   0  0  0  0  0
    6.7345    7.9760    2.8715 N   0  0  0  0  0
    6.6752    9.2239    2.2979 C   0  0  0  0  0
    6.1791    9.4029    1.1864 O   0  0  0  0  0
    7.1963   10.3803    3.1906 C   0  0  0  0  0
    7.7771   11.4580    2.2786 C   0  0  0  0  0
    6.0929   10.8643    4.0300 N   0  0  0  0  0
    6.0884   11.7687    5.0586 C   0  0  0  0  0
    5.0456   11.8947    5.7066 O   0  0  0  0  0
    7.3500   12.6143    5.3617 C   0  0  0  0  0
    7.0632   13.6755    6.4524 C   0  0  0  0  0
    8.2020   14.6587    6.6476 C   0  0  0  0  0
    8.3187   15.7852    5.8198 C   0  0  0  0  0
    9.3868   16.6719    5.9765 C   0  0  0  0  0
   10.3434   16.4344    6.9553 C   0  0  0  0  0
   10.2453   15.3269    7.7904 C   0  0  0  0  0
    9.1725   14.4437    7.6387 C   0  0  0  0  0
   11.3742   17.3200    7.0658 O   0  0  0  0  0
    8.4632   11.7133    5.7475 N   0  0  0  0  0
    5.1569   -1.8578   -0.0890 H   0  0  0  0  0
    4.0159   -3.1964   -0.0021 H   0  0  0  0  0
    4.1680   -2.0832    1.3674 H   0  0  0  0  0
    3.1498   -1.3347   -1.4235 H   0  0  0  0  0
    1.5436   -1.7665    1.1456 H   0  0  0  0  0
    1.5851   -2.8583   -0.2496 H   0  0  0  0  0
    0.8973   -1.2381   -0.4185 H   0  0  0  0  0
    3.0263    0.2811    1.1811 H   0  0  0  0  0
    2.3546    0.7707   -0.3594 H   0  0  0  0  0
    5.3441    0.4219    0.2612 H   0  0  0  0  0
    6.7987    0.6111   -1.4560 H   0  0  0  0  0
    5.5837    0.9067   -4.2006 H   0  0  0  0  0
    7.7446    1.9878   -4.8794 H   0  0  0  0  0
    8.2725    1.9958   -3.2090 H   0  0  0  0  0
    7.1211    3.8860   -1.4925 H   0  0  0  0  0
    5.8299    5.9789   -2.0074 H   0  0  0  0  0
    4.4382    7.1574   -4.1274 H   0  0  0  0  0
    3.8921    6.7930   -6.5259 H   0  0  0  0  0
    4.6584    4.7572   -7.6933 H   0  0  0  0  0
    5.9749    3.0358   -6.4965 H   0  0  0  0  0
    6.4587   -3.2527   -5.2460 H   0  0  0  0  0
    8.0414   -2.4632   -5.2089 H   0  0  0  0  0
    4.6065   -1.7419   -6.5938 H   0  0  0  0  0
    6.0945   -0.4332  -10.4134 H   0  0  0  0  0
    8.8392   -1.8225   -7.3914 H   0  0  0  0  0
    4.2644    3.0005   -0.5898 H   0  0  0  0  0
    4.8706    4.8005    0.8316 H   0  0  0  0  0
    2.9697    3.9460    3.1241 H   0  0  0  0  0
    2.4600    4.3234    1.4994 H   0  0  0  0  0
    2.5883    6.7293    0.6486 H   0  0  0  0  0
    2.4875    9.1089    1.2896 H   0  0  0  0  0
    2.8415    9.7911    3.6444 H   0  0  0  0  0
    3.3252    8.0778    5.3715 H   0  0  0  0  0
    3.4602    5.6947    4.7539 H   0  0  0  0  0
    5.7641    3.7051    3.4317 H   0  0  0  0  0
    5.4244    6.9339    1.6276 H   0  0  0  0  0
    7.1422    6.6152    1.3645 H   0  0  0  0  0
    7.1338    7.8441    3.7969 H   0  0  0  0  0
    7.9809    9.9826    3.8418 H   0  0  0  0  0
    6.9872   12.0587    1.8151 H   0  0  0  0  0
    8.3774   11.0125    1.4776 H   0  0  0  0  0
    8.4416   12.1337    2.8209 H   0  0  0  0  0
    5.2125   10.3703    3.9443 H   0  0  0  0  0
    7.6144   13.1459    4.4436 H   0  0  0  0  0
    6.8289   13.1915    7.4099 H   0  0  0  0  0
    6.1609   14.2451    6.1899 H   0  0  0  0  0
    7.5779   15.9849    5.0486 H   0  0  0  0  0
    9.4727   17.5455    5.3360 H   0  0  0  0  0
   10.9872   15.1354    8.5592 H   0  0  0  0  0
    9.1009   13.5822    8.2989 H   0  0  0  0  0
   11.9528   17.0350    7.7918 H   0  0  0  0  0
    8.2459   11.3122    6.6610 H   0  0  0  0  0
    9.2959   12.2871    5.8921 H   0  0  0  0  0
  1  2  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 74  1  0  0  0
  3 75  1  0  0  0
  3 76  1  0  0  0
  3 77  1  0  0  0
  4  5  1  0  0  0
  4 78  1  0  0  0
  4 79  1  0  0  0
  5 38  1  0  0  0
  5  6  1  0  0  0
  5 80  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 81  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 82  1  0  0  0
 10 11  1  0  0  0
 10 83  1  0  0  0
 10 84  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 85  1  0  0  0
 13 14  1  0  0  0
 13 86  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 87  1  0  0  0
 16 17  2  0  0  0
 16 88  1  0  0  0
 17 18  1  0  0  0
 17 89  1  0  0  0
 18 19  2  0  0  0
 18 90  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 91  1  0  0  0
 23 92  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 93  1  0  0  0
 26 27  2  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 27 94  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 95  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 39  1  0  0  0
 38 96  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 49  1  0  0  0
 41 42  1  0  0  0
 41 97  1  0  0  0
 42 43  1  0  0  0
 42 98  1  0  0  0
 42 99  1  0  0  0
 43 44  2  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44100  1  0  0  0
 45 46  2  0  0  0
 45101  1  0  0  0
 46 47  1  0  0  0
 46102  1  0  0  0
 47 48  2  0  0  0
 47103  1  0  0  0
 48104  1  0  0  0
 49 50  1  0  0  0
 49105  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 53  1  0  0  0
 52106  1  0  0  0
 52107  1  0  0  0
 53 54  1  0  0  0
 53108  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 58  1  0  0  0
 56 57  1  0  0  0
 56109  1  0  0  0
 57110  1  0  0  0
 57111  1  0  0  0
 57112  1  0  0  0
 58 59  1  0  0  0
 58113  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 70  1  0  0  0
 61 62  1  0  0  0
 61114  1  0  0  0
 62 63  1  0  0  0
 62115  1  0  0  0
 62116  1  0  0  0
 63 64  2  0  0  0
 63 68  1  0  0  0
 64 65  1  0  0  0
 64117  1  0  0  0
 65 66  2  0  0  0
 65118  1  0  0  0
 66 67  1  0  0  0
 66 69  1  0  0  0
 67 68  2  0  0  0
 67119  1  0  0  0
 68120  1  0  0  0
 69121  1  0  0  0
 70122  1  0  0  0
 70123  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2419542

>  <PubChem CID>
44177994

>  <Formula>
C49H53F6N7O8

>  <Molecular Weight>
981.994000

>  <IUPAC Name>
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

>  <XlogP>
6.900

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C(C)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C49H53F6N7O8/c1-27(2)17-39(45(67)62-41(22-32-24-57-38-12-8-7-11-36(32)38)47(69)70-26-31-18-33(48(50,51)52)23-34(19-31)49(53,54)55)61-46(68)40(21-29-9-5-4-6-10-29)60-42(64)25-58-43(65)28(3)59-44(66)37(56)20-30-13-15-35(63)16-14-30/h4-16,18-19,23-24,27-28,37,39-41,57,63H,17,20-22,25-26,56H2,1-3H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39+,40+,41+/m1/s1

>  <InChI Key>
CJYLEVUNMXXSAG-ZTNHBREUSA-N

