
 CHEMBL118582

101105  0  0  0  0  0  0  0  0999 V2000
    2.9934    4.1333    5.4743 C   0  0  0  0  0
    2.1843    3.7569    4.2262 C   0  0  0  0  0
    1.1431    2.6941    4.6195 C   0  0  0  0  0
    1.4223    4.9640    3.6620 C   0  0  0  0  0
    3.0513    3.1156    3.2500 O   0  0  0  0  0
    3.9526    3.8501    2.5524 C   0  0  0  0  0
    4.1086    5.0523    2.6524 O   0  0  0  0  0
    4.6957    3.0333    1.7546 N   0  0  0  0  0
    5.3838    3.4530    0.5168 C   0  0  0  0  0
    4.5759    3.0294   -0.7246 C   0  0  0  0  0
    5.3457    3.1808   -2.0065 C   0  0  0  0  0
    5.3366    4.3007   -2.8159 C   0  0  0  0  0
    6.1603    4.0763   -3.8816 N   0  0  0  0  0
    6.7120    2.8206   -3.7961 C   0  0  0  0  0
    7.5951    2.1707   -4.6660 C   0  0  0  0  0
    7.9912    0.8726   -4.3365 C   0  0  0  0  0
    7.5255    0.2557   -3.1782 C   0  0  0  0  0
    6.6453    0.9225   -2.3150 C   0  0  0  0  0
    6.2222    2.2315   -2.6285 C   0  0  0  0  0
    5.7546    4.9581    0.3909 C   0  0  0  0  0
    4.9549    5.8260    0.0423 O   0  0  0  0  0
    7.0633    5.2624    0.7028 N   0  0  0  0  0
    7.5496    6.6455    0.7158 C   0  0  0  0  0
    7.1148    7.3771    1.9964 C   0  0  0  0  0
    7.6885    8.7713    2.1402 C   0  0  0  0  0
    7.0226    9.8901    1.6204 C   0  0  0  0  0
    7.5509   11.1867    1.7766 C   0  0  0  0  0
    6.8748   12.3225    1.3014 C   0  0  0  0  0
    7.4072   13.6020    1.4826 C   0  0  0  0  0
    8.6276   13.7638    2.1318 C   0  0  0  0  0
    9.3156   12.6480    2.6071 C   0  0  0  0  0
    8.7863   11.3578    2.4434 C   0  0  0  0  0
    9.4540   10.2357    2.9475 C   0  0  0  0  0
    8.9040    8.9619    2.8092 C   0  0  0  0  0
    9.0815    6.5230    0.6286 C   0  0  0  0  0
    9.7732    6.2116    1.5996 O   0  0  0  0  0
    9.6072    6.6125   -0.6423 N   0  0  0  0  0
   11.0403    6.4405   -0.8905 C   0  0  0  0  0
   11.3337    5.1555   -1.6536 C   0  0  0  0  0
   11.1464    3.9393   -0.7958 C   0  0  0  0  0
   11.3978    3.8309    0.3934 O   0  0  0  0  0
   10.7153    2.8783   -1.4970 O   0  0  0  0  0
   11.5047    7.6528   -1.7171 C   0  0  0  0  0
   11.4036    7.6883   -2.9435 O   0  0  0  0  0
   11.9140    8.7321   -0.9648 N   0  0  0  0  0
   12.2802    9.9845   -1.6093 C   0  0  0  0  0
   12.8694   10.9991   -0.6233 C   0  0  0  0  0
   13.2494   12.3438   -1.2093 C   0  0  0  0  0
   13.1460   13.4948   -0.4078 C   0  0  0  0  0
   13.5221   14.7609   -0.8912 C   0  0  0  0  0
   14.0161   14.8672   -2.1986 C   0  0  0  0  0
   14.1423   13.7331   -2.9968 C   0  0  0  0  0
   13.7711   12.4807   -2.5028 C   0  0  0  0  0
   13.4072   15.9963   -0.0330 C   0  0  0  0  0
   14.6042   16.6236    0.1411 F   0  0  0  0  0
   12.5732   16.9298   -0.5705 F   0  0  0  0  0
   12.9314   15.7507    1.2203 F   0  0  0  0  0
    3.8070    4.8245    5.2343 H   0  0  0  0  0
    3.4595    3.2460    5.9162 H   0  0  0  0  0
    2.3607    4.6041    6.2357 H   0  0  0  0  0
    1.6241    1.7976    5.0244 H   0  0  0  0  0
    0.5666    2.3728    3.7446 H   0  0  0  0  0
    0.4401    3.0747    5.3708 H   0  0  0  0  0
    2.0687    5.8391    3.5329 H   0  0  0  0  0
    0.6157    5.2783    4.3370 H   0  0  0  0  0
    0.9883    4.7341    2.6846 H   0  0  0  0  0
    4.4397    2.0623    1.8388 H   0  0  0  0  0
    6.3187    2.8779    0.5240 H   0  0  0  0  0
    3.6422    3.6038   -0.7841 H   0  0  0  0  0
    4.2733    1.9790   -0.6208 H   0  0  0  0  0
    4.8141    5.2440   -2.7101 H   0  0  0  0  0
    6.3355    4.7314   -4.6311 H   0  0  0  0  0
    7.9569    2.6498   -5.5703 H   0  0  0  0  0
    8.6691    0.3382   -4.9982 H   0  0  0  0  0
    7.8427   -0.7583   -2.9461 H   0  0  0  0  0
    6.2856    0.4229   -1.4214 H   0  0  0  0  0
    7.6576    4.5517    1.1170 H   0  0  0  0  0
    7.1658    7.1684   -0.1691 H   0  0  0  0  0
    7.3893    6.7870    2.8814 H   0  0  0  0  0
    6.0188    7.4419    2.0306 H   0  0  0  0  0
    6.0688    9.7539    1.1118 H   0  0  0  0  0
    5.9161   12.2199    0.7972 H   0  0  0  0  0
    6.8644   14.4716    1.1227 H   0  0  0  0  0
    9.0399   14.7591    2.2787 H   0  0  0  0  0
   10.2618   12.7938    3.1229 H   0  0  0  0  0
   10.3988   10.3435    3.4746 H   0  0  0  0  0
    9.4342    8.1124    3.2384 H   0  0  0  0  0
    9.0006    6.8118   -1.4302 H   0  0  0  0  0
   11.5905    6.4467    0.0584 H   0  0  0  0  0
   12.3755    5.1412   -2.0067 H   0  0  0  0  0
   10.6839    5.0732   -2.5347 H   0  0  0  0  0
   10.6489    2.1580   -0.8369 H   0  0  0  0  0
   11.6608    8.7424    0.0179 H   0  0  0  0  0
   11.3847   10.3875   -2.0955 H   0  0  0  0  0
   13.0005    9.7386   -2.3979 H   0  0  0  0  0
   13.7596   10.5729   -0.1435 H   0  0  0  0  0
   12.1317   11.1571    0.1752 H   0  0  0  0  0
   12.7677   13.4067    0.6112 H   0  0  0  0  0
   14.3117   15.8374   -2.5958 H   0  0  0  0  0
   14.5364   13.8214   -4.0067 H   0  0  0  0  0
   13.9044   11.6182   -3.1513 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 61  1  0  0  0
  3 62  1  0  0  0
  3 63  1  0  0  0
  4 64  1  0  0  0
  4 65  1  0  0  0
  4 66  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 67  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 68  1  0  0  0
 10 11  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 71  1  0  0  0
 13 14  1  0  0  0
 13 72  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 73  1  0  0  0
 16 17  2  0  0  0
 16 74  1  0  0  0
 17 18  1  0  0  0
 17 75  1  0  0  0
 18 19  2  0  0  0
 18 76  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 77  1  0  0  0
 23 35  1  0  0  0
 23 24  1  0  0  0
 23 78  1  0  0  0
 24 25  1  0  0  0
 24 79  1  0  0  0
 24 80  1  0  0  0
 25 34  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 82  1  0  0  0
 29 30  2  0  0  0
 29 83  1  0  0  0
 30 31  1  0  0  0
 30 84  1  0  0  0
 31 32  2  0  0  0
 31 85  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 86  1  0  0  0
 34 87  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 88  1  0  0  0
 38 43  1  0  0  0
 38 39  1  0  0  0
 38 89  1  0  0  0
 39 40  1  0  0  0
 39 90  1  0  0  0
 39 91  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 92  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45 93  1  0  0  0
 46 47  1  0  0  0
 46 94  1  0  0  0
 46 95  1  0  0  0
 47 48  1  0  0  0
 47 96  1  0  0  0
 47 97  1  0  0  0
 48 49  2  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 98  1  0  0  0
 50 51  2  0  0  0
 50 54  1  0  0  0
 51 52  1  0  0  0
 51 99  1  0  0  0
 52 53  2  0  0  0
 52100  1  0  0  0
 53101  1  0  0  0
 54 57  1  0  0  0
 54 56  1  0  0  0
 54 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118582

>  <PubChem CID>
44344929

>  <Formula>
C42H44F3N5O7

>  <Molecular Weight>
787.837000

>  <IUPAC Name>
(3R)-3-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxo-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]butanoic acid

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NC(CC(=O)O)C(=O)NCCC5=CC(=CC=C5)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC4=CC=CC=C4C=C3)C(=O)N[C@H](CC(=O)O)C(=O)NCCC5=CC(=CC=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C42H44F3N5O7/c1-41(2,3)57-40(56)50-34(22-29-24-47-32-14-7-6-13-31(29)32)39(55)48-33(21-26-15-16-27-10-4-5-11-28(27)19-26)38(54)49-35(23-36(51)52)37(53)46-18-17-25-9-8-12-30(20-25)42(43,44)45/h4-16,19-20,24,33-35,47H,17-18,21-23H2,1-3H3,(H,46,53)(H,48,55)(H,49,54)(H,50,56)(H,51,52)/t33-,34+,35-/m1/s1

>  <InChI Key>
AFULPBNMPDSCLG-GVBYMILNSA-N

