
 CHEMBL386065

155158  0  0  0  0  0  0  0  0999 V2000
    8.1110   -5.4770    3.8410 C   0  0  0  0  0
    9.1483   -4.5552    3.2052 C   0  0  0  0  0
   10.5695   -5.0296    3.5069 C   0  0  0  0  0
    8.8909   -4.2735    1.7093 C   0  0  0  0  0
    8.6851   -5.4550    0.7380 C   0  0  0  0  0
    8.2889   -4.8880   -0.6522 C   0  0  0  0  0
    8.6386   -3.7787   -1.0432 O   0  0  0  0  0
    7.6065   -5.7663   -1.4645 N   0  0  0  0  0
    7.2506   -5.4274   -2.8475 C   0  0  0  0  0
    7.9216   -6.3727   -3.8595 C   0  0  0  0  0
    9.4316   -6.4752   -3.7584 C   0  0  0  0  0
   10.2445   -5.3564   -3.5204 C   0  0  0  0  0
   11.6288   -5.4910   -3.3884 C   0  0  0  0  0
   12.2101   -6.7454   -3.5236 C   0  0  0  0  0
   11.4318   -7.8588   -3.8119 C   0  0  0  0  0
   10.0476   -7.7247   -3.9294 C   0  0  0  0  0
   13.5528   -6.9275   -3.3679 O   0  0  0  0  0
    5.7192   -5.5399   -2.9584 C   0  0  0  0  0
    5.1325   -6.6203   -2.9098 O   0  0  0  0  0
    5.0511   -4.3347   -2.9554 N   0  0  0  0  0
    3.6032   -4.2521   -3.1340 C   0  0  0  0  0
    3.0073   -3.1724   -2.2188 C   0  0  0  0  0
    3.2139   -3.4905   -0.7386 C   0  0  0  0  0
    2.6992   -2.3653    0.1277 C   0  0  0  0  0
    3.4110   -1.4650    0.5553 O   0  0  0  0  0
    1.3603   -2.3846    0.3771 N   0  0  0  0  0
    3.3597   -3.8700   -4.6129 C   0  0  0  0  0
    3.6957   -2.7598   -5.0363 O   0  0  0  0  0
    2.8307   -4.8183   -5.4560 N   0  0  0  0  0
    2.4079   -6.1697   -5.1194 C   0  0  0  0  0
    1.9775   -6.7895   -6.4431 C   0  0  0  0  0
    1.5663   -5.5773   -7.2753 C   0  0  0  0  0
    2.6072   -4.5283   -6.8706 C   0  0  0  0  0
    3.8873   -4.7186   -7.7209 C   0  0  0  0  0
    4.8977   -5.2892   -7.3135 O   0  0  0  0  0
    3.7353   -4.3322   -9.0381 N   0  0  0  0  0
    4.7743   -4.5829  -10.0344 C   0  0  0  0  0
    4.1415   -5.0968  -11.3322 C   0  0  0  0  0
    3.4726   -6.4602  -11.1132 C   0  0  0  0  0
    2.7771   -6.9840  -12.3476 C   0  0  0  0  0
    2.4642   -6.3002  -13.3121 O   0  0  0  0  0
    2.4537   -8.3095  -12.2858 N   0  0  0  0  0
    5.5540   -3.2698  -10.2575 C   0  0  0  0  0
    4.9966   -2.1924  -10.4477 O   0  0  0  0  0
    6.9225   -3.4034  -10.1850 N   0  0  0  0  0
    7.8292   -2.2556  -10.2192 C   0  0  0  0  0
    9.0936   -2.5737   -9.4104 C   0  0  0  0  0
   10.0333   -1.3667   -9.2908 C   0  0  0  0  0
   11.2870   -1.6873   -8.4779 C   0  0  0  0  0
   10.9323   -2.0177   -7.1031 N   0  0  0  0  0
   10.8722   -1.1111   -6.2073 C   0  0  0  0  0
   11.0845    0.2200   -6.2841 N   0  0  0  0  0
   10.5278   -1.4478   -4.9460 N   0  0  0  0  0
    8.1671   -1.9454  -11.6924 C   0  0  0  0  0
    9.0612   -2.5154  -12.3135 O   0  0  0  0  0
    7.3132   -1.0427  -12.2800 N   0  0  0  0  0
    7.4868   -0.5489  -13.6460 C   0  0  0  0  0
    6.2037   -0.7833  -14.4482 C   0  0  0  0  0
    6.3435   -0.4360  -15.9105 C   0  0  0  0  0
    6.8673   -1.3649  -16.8193 C   0  0  0  0  0
    6.9850   -1.0389  -18.1715 C   0  0  0  0  0
    6.5881    0.2183  -18.6246 C   0  0  0  0  0
    6.0784    1.1527  -17.7261 C   0  0  0  0  0
    5.9579    0.8288  -16.3748 C   0  0  0  0  0
    7.8081    0.9496  -13.5185 C   0  0  0  0  0
    6.9806    1.8035  -13.2058 O   0  0  0  0  0
    9.1293    1.2827  -13.6283 N   0  0  0  0  0
    9.9096   -6.2322    0.5610 N   0  0  0  0  0
   10.1191   -7.4527    1.1640 C   0  0  0  0  0
    9.2517   -8.0487    1.7942 O   0  0  0  0  0
   11.5664   -7.9797    1.0000 C   0  0  0  0  0
   11.8240   -9.1378    1.9827 C   0  0  0  0  0
   13.2197   -9.7203    1.9198 C   0  0  0  0  0
   13.4767  -10.8397    1.1156 C   0  0  0  0  0
   14.7565  -11.3925    1.0557 C   0  0  0  0  0
   15.7923  -10.8361    1.8025 C   0  0  0  0  0
   15.5503   -9.7230    2.6042 C   0  0  0  0  0
   14.2703   -9.1625    2.6614 C   0  0  0  0  0
   11.7559   -8.3368   -0.4162 N   0  0  0  0  0
    7.1028   -5.0688    3.7175 H   0  0  0  0  0
    8.2980   -5.5830    4.9154 H   0  0  0  0  0
    8.1260   -6.4793    3.4083 H   0  0  0  0  0
    9.0505   -3.5829    3.7084 H   0  0  0  0  0
   10.7301   -6.0731    3.2360 H   0  0  0  0  0
   10.7738   -4.9502    4.5807 H   0  0  0  0  0
   11.3108   -4.4159    2.9850 H   0  0  0  0  0
    9.7045   -3.6345    1.3388 H   0  0  0  0  0
    7.9856   -3.6509    1.6569 H   0  0  0  0  0
    7.8761   -6.0990    1.0892 H   0  0  0  0  0
    7.3625   -6.6876   -1.1195 H   0  0  0  0  0
    7.5417   -4.3933   -3.0645 H   0  0  0  0  0
    7.6680   -6.0554   -4.8795 H   0  0  0  0  0
    7.4966   -7.3785   -3.7391 H   0  0  0  0  0
    9.8120   -4.3658   -3.4065 H   0  0  0  0  0
   12.2285   -4.6099   -3.1811 H   0  0  0  0  0
   11.8994   -8.8322   -3.9226 H   0  0  0  0  0
    9.4512   -8.6095   -4.1403 H   0  0  0  0  0
   13.9334   -6.0939   -3.0496 H   0  0  0  0  0
    5.5764   -3.4861   -3.1444 H   0  0  0  0  0
    3.1431   -5.2127   -2.8918 H   0  0  0  0  0
    1.9339   -3.0717   -2.4276 H   0  0  0  0  0
    3.4500   -2.1925   -2.4430 H   0  0  0  0  0
    4.2746   -3.6273   -0.5014 H   0  0  0  0  0
    2.7018   -4.4210   -0.4669 H   0  0  0  0  0
    0.7650   -3.1667    0.1469 H   0  0  0  0  0
    0.9953   -1.6619    0.9852 H   0  0  0  0  0
    1.5665   -6.0998   -4.4219 H   0  0  0  0  0
    3.2220   -6.7278   -4.6529 H   0  0  0  0  0
    2.8286   -7.2960   -6.9153 H   0  0  0  0  0
    1.1746   -7.5223   -6.3258 H   0  0  0  0  0
    1.5420   -5.8028   -8.3443 H   0  0  0  0  0
    0.5648   -5.2494   -6.9719 H   0  0  0  0  0
    2.2399   -3.5051   -7.0034 H   0  0  0  0  0
    3.0865   -3.5791   -9.2437 H   0  0  0  0  0
    5.4640   -5.3434   -9.6499 H   0  0  0  0  0
    4.9075   -5.1882  -12.1123 H   0  0  0  0  0
    3.4050   -4.3743  -11.7073 H   0  0  0  0  0
    2.7070   -6.3902  -10.3325 H   0  0  0  0  0
    4.2201   -7.1919  -10.7862 H   0  0  0  0  0
    2.7679   -8.9209  -11.5454 H   0  0  0  0  0
    1.9986   -8.7181  -13.0915 H   0  0  0  0  0
    7.3393   -4.3256  -10.1529 H   0  0  0  0  0
    7.3195   -1.3924   -9.7745 H   0  0  0  0  0
    9.6335   -3.4157   -9.8623 H   0  0  0  0  0
    8.7925   -2.9026   -8.4074 H   0  0  0  0  0
    9.4962   -0.5260   -8.8359 H   0  0  0  0  0
   10.3485   -1.0433  -10.2895 H   0  0  0  0  0
   12.0005   -0.8585   -8.5382 H   0  0  0  0  0
   11.8009   -2.5505   -8.9170 H   0  0  0  0  0
   11.5710    0.5283   -7.1144 H   0  0  0  0  0
   11.5198    0.5888   -5.4468 H   0  0  0  0  0
   10.2086   -2.4115   -4.9300 H   0  0  0  0  0
    9.8200   -0.8344   -4.5599 H   0  0  0  0  0
    6.5597   -0.6437  -11.7245 H   0  0  0  0  0
    8.3324   -1.0590  -14.1210 H   0  0  0  0  0
    5.3652   -0.2214  -14.0161 H   0  0  0  0  0
    5.9119   -1.8398  -14.3681 H   0  0  0  0  0
    7.1762   -2.3523  -16.4823 H   0  0  0  0  0
    7.3803   -1.7685  -18.8733 H   0  0  0  0  0
    6.6736    0.4689  -19.6788 H   0  0  0  0  0
    5.7691    2.1344  -18.0765 H   0  0  0  0  0
    5.5567    1.5695  -15.6848 H   0  0  0  0  0
    9.8512    0.6050  -13.8316 H   0  0  0  0  0
    9.3839    2.2564  -13.5231 H   0  0  0  0  0
   10.5871   -5.9407   -0.1408 H   0  0  0  0  0
   12.2483   -7.1523    1.2352 H   0  0  0  0  0
   11.0935   -9.9436    1.8297 H   0  0  0  0  0
   11.6449   -8.7850    3.0087 H   0  0  0  0  0
   12.6776  -11.2938    0.5345 H   0  0  0  0  0
   14.9433  -12.2620    0.4309 H   0  0  0  0  0
   16.7868  -11.2721    1.7621 H   0  0  0  0  0
   16.3570   -9.2934    3.1925 H   0  0  0  0  0
   14.0996   -8.2991    3.2985 H   0  0  0  0  0
   11.1595   -9.1326   -0.6425 H   0  0  0  0  0
   12.7139   -8.6632   -0.5554 H   0  0  0  0  0
  1  2  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  1 82  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 83  1  0  0  0
  3 84  1  0  0  0
  3 85  1  0  0  0
  3 86  1  0  0  0
  4  5  1  0  0  0
  4 87  1  0  0  0
  4 88  1  0  0  0
  5 68  1  0  0  0
  5  6  1  0  0  0
  5 89  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 90  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 91  1  0  0  0
 10 11  1  0  0  0
 10 92  1  0  0  0
 10 93  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 94  1  0  0  0
 13 14  2  0  0  0
 13 95  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 96  1  0  0  0
 16 97  1  0  0  0
 17 98  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 99  1  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 21100  1  0  0  0
 22 23  1  0  0  0
 22101  1  0  0  0
 22102  1  0  0  0
 23 24  1  0  0  0
 23103  1  0  0  0
 23104  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26105  1  0  0  0
 26106  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30107  1  0  0  0
 30108  1  0  0  0
 31 32  1  0  0  0
 31109  1  0  0  0
 31110  1  0  0  0
 32 33  1  0  0  0
 32111  1  0  0  0
 32112  1  0  0  0
 33 34  1  0  0  0
 33113  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36114  1  0  0  0
 37 43  1  0  0  0
 37 38  1  0  0  0
 37115  1  0  0  0
 38 39  1  0  0  0
 38116  1  0  0  0
 38117  1  0  0  0
 39 40  1  0  0  0
 39118  1  0  0  0
 39119  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42120  1  0  0  0
 42121  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45122  1  0  0  0
 46 54  1  0  0  0
 46 47  1  0  0  0
 46123  1  0  0  0
 47 48  1  0  0  0
 47124  1  0  0  0
 47125  1  0  0  0
 48 49  1  0  0  0
 48126  1  0  0  0
 48127  1  0  0  0
 49 50  1  0  0  0
 49128  1  0  0  0
 49129  1  0  0  0
 50 51  2  0  0  0
 51 53  1  0  0  0
 51 52  1  0  0  0
 52130  1  0  0  0
 52131  1  0  0  0
 53132  1  0  0  0
 53133  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 57  1  0  0  0
 56134  1  0  0  0
 57 65  1  0  0  0
 57 58  1  0  0  0
 57135  1  0  0  0
 58 59  1  0  0  0
 58136  1  0  0  0
 58137  1  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60138  1  0  0  0
 61 62  2  0  0  0
 61139  1  0  0  0
 62 63  1  0  0  0
 62140  1  0  0  0
 63 64  2  0  0  0
 63141  1  0  0  0
 64142  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67143  1  0  0  0
 67144  1  0  0  0
 68 69  1  0  0  0
 68145  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 79  1  0  0  0
 71 72  1  0  0  0
 71146  1  0  0  0
 72 73  1  0  0  0
 72147  1  0  0  0
 72148  1  0  0  0
 73 74  2  0  0  0
 73 78  1  0  0  0
 74 75  1  0  0  0
 74149  1  0  0  0
 75 76  2  0  0  0
 75150  1  0  0  0
 76 77  1  0  0  0
 76151  1  0  0  0
 77 78  2  0  0  0
 77152  1  0  0  0
 78153  1  0  0  0
 79154  1  0  0  0
 79155  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL386065

>  <PubChem CID>
9988769

>  <Formula>
C54H76N14O11

>  <Molecular Weight>
1097.289000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C54H76N14O11/c1-31(2)27-41(66-47(73)36(55)28-32-11-5-3-6-12-32)50(76)67-42(30-34-17-19-35(69)20-18-34)51(77)64-39(22-24-45(57)71)53(79)68-26-10-16-43(68)52(78)63-38(21-23-44(56)70)49(75)62-37(15-9-25-61-54(59)60)48(74)65-40(46(58)72)29-33-13-7-4-8-14-33/h3-8,11-14,17-20,31,36-43,69H,9-10,15-16,21-30,55H2,1-2H3,(H2,56,70)(H2,57,71)(H2,58,72)(H,62,75)(H,63,78)(H,64,77)(H,65,74)(H,66,73)(H,67,76)(H4,59,60,61)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

>  <InChI Key>
XRSZMKWRTLMGPK-AQJXLSMYSA-N

