
 CHEMBL2170398

119121  0  0  0  0  0  0  0  0999 V2000
   -1.0248   -3.6165   -6.0538 C   0  0  0  0  0
    0.0123   -3.3015   -4.9852 C   0  0  0  0  0
   -0.2470   -1.9316   -4.3488 C   0  0  0  0  0
    0.6136   -1.6615   -3.1676 N   0  0  0  0  0
    1.9927   -1.3025   -3.6205 C   0  0  0  0  0
    2.9379   -1.1371   -2.4301 C   0  0  0  0  0
    2.8783   -0.1280   -1.7178 O   0  0  0  0  0
    3.8660   -2.0760   -2.1006 N   0  0  0  0  0
    4.1928   -3.4141   -2.6305 C   0  0  0  0  0
    2.9917   -4.3705   -2.6407 C   0  0  0  0  0
    3.3563   -5.8148   -2.8909 C   0  0  0  0  0
    3.7548   -6.6389   -1.8308 C   0  0  0  0  0
    4.0648   -7.9804   -2.0582 C   0  0  0  0  0
    3.9888   -8.5071   -3.3463 C   0  0  0  0  0
    3.6069   -7.6917   -4.4097 C   0  0  0  0  0
    3.2918   -6.3515   -4.1840 C   0  0  0  0  0
    4.8722   -3.3104   -4.0118 C   0  0  0  0  0
    4.2119   -3.2274   -5.0539 O   0  0  0  0  0
    6.2224   -3.2081   -4.1526 N   0  0  0  0  0
    7.3321   -3.1600   -3.1903 C   0  0  0  0  0
    7.2238   -1.9972   -2.1936 C   0  0  0  0  0
    8.6148   -1.5703   -1.7073 C   0  0  0  0  0
    8.5642   -0.3115   -0.8451 C   0  0  0  0  0
    9.9188    0.0604   -0.4446 N   0  0  0  0  0
   10.6492    0.7633   -1.2223 C   0  0  0  0  0
   10.3942    1.2747   -2.4466 N   0  0  0  0  0
   11.9106    1.0768   -0.8542 N   0  0  0  0  0
    7.5311   -4.5350   -2.5214 C   0  0  0  0  0
    6.9658   -4.8310   -1.4652 O   0  0  0  0  0
    8.2533   -5.5259   -3.1203 N   0  0  0  0  0
    9.2812   -5.4789   -4.1718 C   0  0  0  0  0
    8.8142   -4.9784   -5.5449 C   0  0  0  0  0
    9.7803   -5.3728   -6.6426 C   0  0  0  0  0
    9.6493   -6.6013   -7.3030 C   0  0  0  0  0
   10.5692   -6.9758   -8.2844 C   0  0  0  0  0
   11.6278   -6.1302   -8.6122 C   0  0  0  0  0
   11.7664   -4.9062   -7.9625 C   0  0  0  0  0
   10.8471   -4.5281   -6.9838 C   0  0  0  0  0
   10.4867   -4.7043   -3.6145 C   0  0  0  0  0
   10.6929   -3.5126   -3.8255 O   0  0  0  0  0
   11.2810   -5.3966   -2.7420 N   0  0  0  0  0
    0.0356   -0.5914   -2.4373 N   0  0  0  0  0
   -0.6350   -0.7086   -1.2409 C   0  0  0  0  0
   -1.2172    0.2817   -0.7858 O   0  0  0  0  0
   -0.7023   -2.0569   -0.5003 C   0  0  0  0  0
   -1.5070   -3.0980   -1.2906 C   0  0  0  0  0
   -2.0723   -4.1866   -0.4071 C   0  0  0  0  0
   -3.3913   -4.1058    0.0592 C   0  0  0  0  0
   -3.9133   -5.1090    0.8765 C   0  0  0  0  0
   -3.1215   -6.1965    1.2396 C   0  0  0  0  0
   -1.8065   -6.2821    0.7871 C   0  0  0  0  0
   -1.2826   -5.2823   -0.0327 C   0  0  0  0  0
    0.6588   -2.5143   -0.2173 N   0  0  0  0  0
    1.4457   -2.2234    0.8588 C   0  0  0  0  0
    2.6346   -2.5522    0.8267 O   0  0  0  0  0
    0.8135   -1.6351    2.1218 C   0  0  0  0  0
    0.2774   -2.7078    2.9412 N   0  0  0  0  0
    0.9388   -3.4397    3.8901 C   0  0  0  0  0
    0.4009   -4.4570    4.3305 O   0  0  0  0  0
    2.3002   -2.9530    4.3973 C   0  0  0  0  0
    2.1277   -1.9035    5.4111 N   0  0  0  0  0
   -1.0087   -2.8664   -6.8506 H   0  0  0  0  0
   -2.0323   -3.6428   -5.6257 H   0  0  0  0  0
   -0.8228   -4.5949   -6.5009 H   0  0  0  0  0
    1.0059   -3.3363   -5.4435 H   0  0  0  0  0
   -0.0242   -4.0865   -4.2215 H   0  0  0  0  0
   -1.2979   -1.9145   -4.0296 H   0  0  0  0  0
   -0.1429   -1.1354   -5.0980 H   0  0  0  0  0
    1.9923   -0.3575   -4.1794 H   0  0  0  0  0
    2.3789   -2.0586   -4.2945 H   0  0  0  0  0
    4.2937   -1.8538   -1.2060 H   0  0  0  0  0
    4.9152   -3.8129   -1.9204 H   0  0  0  0  0
    2.2485   -4.0714   -3.3822 H   0  0  0  0  0
    2.4760   -4.3212   -1.6748 H   0  0  0  0  0
    3.8190   -6.2436   -0.8183 H   0  0  0  0  0
    4.3596   -8.6149   -1.2265 H   0  0  0  0  0
    4.2223   -9.5539   -3.5200 H   0  0  0  0  0
    3.5457   -8.1006   -5.4148 H   0  0  0  0  0
    2.9894   -5.7292   -5.0247 H   0  0  0  0  0
    6.4766   -3.1006   -5.1270 H   0  0  0  0  0
    8.2059   -2.9529   -3.8072 H   0  0  0  0  0
    6.6096   -2.2634   -1.3277 H   0  0  0  0  0
    6.7442   -1.1395   -2.6819 H   0  0  0  0  0
    9.2619   -1.3850   -2.5732 H   0  0  0  0  0
    9.0790   -2.3874   -1.1410 H   0  0  0  0  0
    7.9836   -0.5133    0.0619 H   0  0  0  0  0
    8.0477    0.5074   -1.3584 H   0  0  0  0  0
    9.4178    1.2880   -2.7063 H   0  0  0  0  0
   10.8211    2.1837   -2.5815 H   0  0  0  0  0
   12.1539    0.5612   -0.0138 H   0  0  0  0  0
   12.5784    0.8851   -1.5912 H   0  0  0  0  0
    8.2501   -6.3574   -2.5411 H   0  0  0  0  0
    9.5974   -6.5254   -4.2830 H   0  0  0  0  0
    8.6993   -3.8913   -5.5788 H   0  0  0  0  0
    7.8248   -5.3928   -5.7775 H   0  0  0  0  0
    8.8307   -7.2753   -7.0604 H   0  0  0  0  0
   10.4609   -7.9291   -8.7954 H   0  0  0  0  0
   12.3442   -6.4237   -9.3751 H   0  0  0  0  0
   12.5913   -4.2447   -8.2153 H   0  0  0  0  0
   10.9758   -3.5688   -6.4842 H   0  0  0  0  0
   11.1380   -6.3679   -2.5045 H   0  0  0  0  0
   12.0587   -4.9053   -2.3193 H   0  0  0  0  0
    0.0651    0.3536   -2.8160 H   0  0  0  0  0
   -1.2130   -1.8628    0.4485 H   0  0  0  0  0
   -0.8919   -3.5816   -2.0566 H   0  0  0  0  0
   -2.3336   -2.6141   -1.8265 H   0  0  0  0  0
   -4.0246   -3.2645   -0.2135 H   0  0  0  0  0
   -4.9384   -5.0429    1.2316 H   0  0  0  0  0
   -3.5271   -6.9766    1.8786 H   0  0  0  0  0
   -1.1870   -7.1277    1.0760 H   0  0  0  0  0
   -0.2535   -5.3673   -0.3759 H   0  0  0  0  0
    1.1957   -2.7819   -1.0307 H   0  0  0  0  0
    0.0041   -0.9429    1.8824 H   0  0  0  0  0
    1.5735   -1.0645    2.6611 H   0  0  0  0  0
   -0.5786   -3.1590    2.6366 H   0  0  0  0  0
    2.9158   -2.5940    3.5690 H   0  0  0  0  0
    2.8237   -3.8069    4.8399 H   0  0  0  0  0
    1.5957   -1.1303    5.0185 H   0  0  0  0  0
    3.0422   -1.5373    5.6677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  2  3  1  0  0  0
  2 65  1  0  0  0
  2 66  1  0  0  0
  3  4  1  0  0  0
  3 67  1  0  0  0
  3 68  1  0  0  0
  4 42  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 69  1  0  0  0
  5 70  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 71  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 72  1  0  0  0
 10 11  1  0  0  0
 10 73  1  0  0  0
 10 74  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 75  1  0  0  0
 13 14  2  0  0  0
 13 76  1  0  0  0
 14 15  1  0  0  0
 14 77  1  0  0  0
 15 16  2  0  0  0
 15 78  1  0  0  0
 16 79  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 80  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 81  1  0  0  0
 21 22  1  0  0  0
 21 82  1  0  0  0
 21 83  1  0  0  0
 22 23  1  0  0  0
 22 84  1  0  0  0
 22 85  1  0  0  0
 23 24  1  0  0  0
 23 86  1  0  0  0
 23 87  1  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 88  1  0  0  0
 26 89  1  0  0  0
 27 90  1  0  0  0
 27 91  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 92  1  0  0  0
 31 39  1  0  0  0
 31 32  1  0  0  0
 31 93  1  0  0  0
 32 33  1  0  0  0
 32 94  1  0  0  0
 32 95  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 96  1  0  0  0
 35 36  2  0  0  0
 35 97  1  0  0  0
 36 37  1  0  0  0
 36 98  1  0  0  0
 37 38  2  0  0  0
 37 99  1  0  0  0
 38100  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41101  1  0  0  0
 41102  1  0  0  0
 42 43  1  0  0  0
 42103  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 53  1  0  0  0
 45 46  1  0  0  0
 45104  1  0  0  0
 46 47  1  0  0  0
 46105  1  0  0  0
 46106  1  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48107  1  0  0  0
 49 50  2  0  0  0
 49108  1  0  0  0
 50 51  1  0  0  0
 50109  1  0  0  0
 51 52  2  0  0  0
 51110  1  0  0  0
 52111  1  0  0  0
 53 54  1  0  0  0
 53112  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 57  1  0  0  0
 56113  1  0  0  0
 56114  1  0  0  0
 57 58  1  0  0  0
 57115  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 61  1  0  0  0
 60116  1  0  0  0
 60117  1  0  0  0
 61118  1  0  0  0
 61119  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2170398

>  <PubChem CID>
71458842

>  <Formula>
C42H58N12O7

>  <Molecular Weight>
843.003000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-propylamino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCN(CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CN

>  <Isomeric SMILES>
CCCN(CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C42H58N12O7/c1-2-21-54(53-41(61)34(24-30-17-10-5-11-18-30)49-36(56)26-48-35(55)25-43)27-37(57)50-33(23-29-15-8-4-9-16-29)40(60)51-31(19-12-20-47-42(45)46)39(59)52-32(38(44)58)22-28-13-6-3-7-14-28/h3-11,13-18,31-34H,2,12,19-27,43H2,1H3,(H2,44,58)(H,48,55)(H,49,56)(H,50,57)(H,51,60)(H,52,59)(H,53,61)(H4,45,46,47)/t31-,32-,33-,34-/m0/s1

>  <InChI Key>
VCYUFBCVIMTRMR-CUPIEXAXSA-N

