
 CHEMBL2152067

173177  0  0  0  0  0  0  0  0999 V2000
   -0.0974   -0.2971    3.5167 C   0  0  0  0  0
    1.2971   -0.3081    2.8786 C   0  0  0  0  0
    1.6644   -1.7438    2.4993 C   0  0  0  0  0
    1.3168    0.6501    1.6692 C   0  0  0  0  0
    2.6829    0.8208    0.9769 C   0  0  0  0  0
    2.4330    1.5390   -0.3668 C   0  0  0  0  0
    2.1513    0.8976   -1.3731 O   0  0  0  0  0
    2.4060    2.9185   -0.3007 N   0  0  0  0  0
    2.3394    3.8004   -1.4961 C   0  0  0  0  0
    1.3497    3.3233   -2.5845 C   0  0  0  0  0
    1.2084    4.1842   -3.7493 N   0  0  0  0  0
    1.9516    4.1903   -4.8938 C   0  0  0  0  0
    1.5115    4.7869   -5.8802 O   0  0  0  0  0
    3.3137    3.4832   -4.9217 C   0  0  0  0  0
    3.6174    3.0175   -6.2871 N   0  0  0  0  0
    1.9210    5.2130   -1.0211 C   0  0  0  0  0
    2.2422    6.2424   -1.6096 O   0  0  0  0  0
    1.0272    5.2232    0.0331 N   0  0  0  0  0
    0.5682    6.4816    0.6361 C   0  0  0  0  0
   -0.7365    6.2467    1.4088 C   0  0  0  0  0
   -1.3351    7.5048    1.9912 C   0  0  0  0  0
   -2.1210    8.3570    1.2046 C   0  0  0  0  0
   -2.6697    9.5174    1.7541 C   0  0  0  0  0
   -2.4353    9.8387    3.0900 C   0  0  0  0  0
   -1.6495    9.0016    3.8781 C   0  0  0  0  0
   -1.1007    7.8411    3.3319 C   0  0  0  0  0
    1.6874    6.9421    1.5819 C   0  0  0  0  0
    1.9565    6.3738    2.6381 O   0  0  0  0  0
    2.4738    7.9547    1.1070 N   0  0  0  0  0
    3.6263    1.5744    1.8078 N   0  0  0  0  0
    4.9887    1.6055    1.6132 C   0  0  0  0  0
    5.7109    1.8184    2.5847 O   0  0  0  0  0
    5.5354    1.3690    0.1968 C   0  0  0  0  0
    6.9557    1.6329    0.1165 N   0  0  0  0  0
    7.4458    2.8922   -0.1596 C   0  0  0  0  0
    6.7132    3.8519   -0.4053 O   0  0  0  0  0
    8.9878    2.9749   -0.2305 C   0  0  0  0  0
    9.4648    2.6810   -1.6659 C   0  0  0  0  0
    9.2045    1.2606   -2.1223 C   0  0  0  0  0
    8.0658    0.9541   -2.8832 C   0  0  0  0  0
    7.7966   -0.3629   -3.2615 C   0  0  0  0  0
    8.6688   -1.3851   -2.8950 C   0  0  0  0  0
    9.8099   -1.0907   -2.1499 C   0  0  0  0  0
   10.0759    0.2246   -1.7613 C   0  0  0  0  0
    9.4071    4.3141    0.2010 N   0  0  0  0  0
   10.3852    4.5138    1.1464 C   0  0  0  0  0
   11.0895    3.5922    1.5709 O   0  0  0  0  0
   10.6351    5.9825    1.5887 C   0  0  0  0  0
    9.3120    6.6963    1.8934 C   0  0  0  0  0
    8.5983    6.9603    0.6784 O   0  0  0  0  0
   11.5603    5.9422    2.7323 N   0  0  0  0  0
   12.1107    7.0572    3.3236 C   0  0  0  0  0
   11.7898    8.2025    3.0072 O   0  0  0  0  0
   13.2575    6.7733    4.3200 C   0  0  0  0  0
   14.5486    6.7457    3.4974 C   0  0  0  0  0
   15.6806    6.0530    4.2098 C   0  0  0  0  0
   15.5417    5.2038    5.0794 O   0  0  0  0  0
   16.9202    6.3703    3.7268 N   0  0  0  0  0
   13.3207    7.8263    5.3413 N   0  0  0  0  0
   13.2364    7.5556    6.6952 C   0  0  0  0  0
   13.0122    6.4318    7.1351 O   0  0  0  0  0
   13.4422    8.7852    7.6060 C   0  0  0  0  0
   13.2113    8.4147    9.0849 C   0  0  0  0  0
   13.2622    9.5951   10.0147 C   0  0  0  0  0
   14.3582   10.0230   10.7416 C   0  0  0  0  0
   14.0044   11.1513   11.4309 N   0  0  0  0  0
   12.6888   11.4662   11.1873 C   0  0  0  0  0
   11.9119   12.5280   11.6679 C   0  0  0  0  0
   10.5761   12.5895   11.2610 C   0  0  0  0  0
   10.0413   11.6250   10.4107 C   0  0  0  0  0
   10.8353   10.5765    9.9312 C   0  0  0  0  0
   12.1887   10.4942   10.3199 C   0  0  0  0  0
   14.8095    9.2841    7.3895 N   0  0  0  0  0
   15.0923   10.6188    7.2699 C   0  0  0  0  0
   14.1906   11.4627    7.1988 O   0  0  0  0  0
   16.5799   11.0782    7.2969 C   0  0  0  0  0
   17.5189   10.2557    6.4224 C   0  0  0  0  0
   17.7563    8.8888    6.9984 C   0  0  0  0  0
   17.2413    7.8867    6.5156 O   0  0  0  0  0
   18.4755    8.8130    8.1464 N   0  0  0  0  0
   16.4925   12.4742    6.8283 N   0  0  0  0  0
   17.5478   13.3444    6.7060 C   0  0  0  0  0
   18.7068   13.0198    6.9474 O   0  0  0  0  0
   17.1226   14.7447    6.1970 C   0  0  0  0  0
   18.1726   15.7837    6.6273 C   0  0  0  0  0
   17.8792   17.2409    6.3246 C   0  0  0  0  0
   16.5827   17.7750    6.2777 C   0  0  0  0  0
   16.3793   19.1350    6.0190 C   0  0  0  0  0
   17.4746   19.9697    5.8293 C   0  0  0  0  0
   18.7666   19.4699    5.9010 C   0  0  0  0  0
   18.9675   18.1124    6.1511 C   0  0  0  0  0
   17.3214   21.2998    5.5734 O   0  0  0  0  0
   16.9531   14.6874    4.7296 N   0  0  0  0  0
   -0.3784    0.7155    3.8251 H   0  0  0  0  0
   -0.1259   -0.9360    4.4055 H   0  0  0  0  0
   -0.8578   -0.6608    2.8160 H   0  0  0  0  0
    2.0121    0.0440    3.6316 H   0  0  0  0  0
    1.0110   -2.1257    1.7072 H   0  0  0  0  0
    1.5667   -2.4101    3.3641 H   0  0  0  0  0
    2.6996   -1.8154    2.1536 H   0  0  0  0  0
    0.9576    1.6365    1.9942 H   0  0  0  0  0
    0.5841    0.2914    0.9330 H   0  0  0  0  0
    3.1411   -0.1452    0.7421 H   0  0  0  0  0
    2.9042    3.3017    0.5020 H   0  0  0  0  0
    3.3599    3.8651   -1.8908 H   0  0  0  0  0
    0.3472    3.2173   -2.1535 H   0  0  0  0  0
    1.6330    2.3468   -2.9768 H   0  0  0  0  0
    0.3425    4.7025   -3.8503 H   0  0  0  0  0
    3.3460    2.6265   -4.2479 H   0  0  0  0  0
    4.0727    4.2056   -4.6078 H   0  0  0  0  0
    3.4712    3.8176   -6.9117 H   0  0  0  0  0
    2.8889    2.3596   -6.5691 H   0  0  0  0  0
    1.0115    4.3962    0.6187 H   0  0  0  0  0
    0.4212    7.2244   -0.1579 H   0  0  0  0  0
   -0.5836    5.5125    2.2104 H   0  0  0  0  0
   -1.4783    5.7867    0.7409 H   0  0  0  0  0
   -2.3177    8.1221    0.1608 H   0  0  0  0  0
   -3.2830   10.1723    1.1402 H   0  0  0  0  0
   -2.8638   10.7421    3.5167 H   0  0  0  0  0
   -1.4614    9.2516    4.9196 H   0  0  0  0  0
   -0.4835    7.2019    3.9611 H   0  0  0  0  0
    2.5147    8.1328    0.1077 H   0  0  0  0  0
    3.2960    8.1902    1.6480 H   0  0  0  0  0
    3.4164    1.6516    2.7985 H   0  0  0  0  0
    5.0222    2.0198   -0.5133 H   0  0  0  0  0
    5.3820    0.3224   -0.0784 H   0  0  0  0  0
    7.5901    0.9318    0.4810 H   0  0  0  0  0
    9.4055    2.2365    0.4643 H   0  0  0  0  0
   10.5425    2.8764   -1.7442 H   0  0  0  0  0
    8.9928    3.3779   -2.3711 H   0  0  0  0  0
    7.3714    1.7390   -3.1789 H   0  0  0  0  0
    6.9083   -0.5890   -3.8465 H   0  0  0  0  0
    8.4637   -2.4091   -3.1960 H   0  0  0  0  0
   10.4963   -1.8881   -1.8740 H   0  0  0  0  0
   10.9713    0.4343   -1.1798 H   0  0  0  0  0
    8.7619    5.0846    0.0029 H   0  0  0  0  0
   11.1558    6.4833    0.7632 H   0  0  0  0  0
    9.4590    7.6555    2.3987 H   0  0  0  0  0
    8.6719    6.0826    2.5339 H   0  0  0  0  0
    8.9190    7.8172    0.3393 H   0  0  0  0  0
   11.9147    5.0171    2.9738 H   0  0  0  0  0
   13.0668    5.8075    4.8003 H   0  0  0  0  0
   14.8515    7.7666    3.2316 H   0  0  0  0  0
   14.3982    6.1971    2.5594 H   0  0  0  0  0
   17.0796    7.2159    3.1990 H   0  0  0  0  0
   17.6938    6.0269    4.2834 H   0  0  0  0  0
   13.2750    8.7924    5.0336 H   0  0  0  0  0
   12.7172    9.5484    7.2992 H   0  0  0  0  0
   13.9592    7.6771    9.4063 H   0  0  0  0  0
   12.2353    7.9241    9.1942 H   0  0  0  0  0
   15.3608    9.6242   10.8175 H   0  0  0  0  0
   14.6137   11.6801   12.0386 H   0  0  0  0  0
   12.3248   13.2789   12.3329 H   0  0  0  0  0
    9.9454   13.4009   11.6164 H   0  0  0  0  0
    8.9977   11.6860   10.1127 H   0  0  0  0  0
   10.4063    9.8324    9.2673 H   0  0  0  0  0
   15.5346    8.5722    7.3783 H   0  0  0  0  0
   16.9100   11.1054    8.3432 H   0  0  0  0  0
   18.5022   10.7230    6.3139 H   0  0  0  0  0
   17.1129   10.1458    5.4109 H   0  0  0  0  0
   19.0767    9.5660    8.4599 H   0  0  0  0  0
   18.6673    7.8820    8.5027 H   0  0  0  0  0
   15.5478   12.8595    6.8363 H   0  0  0  0  0
   16.1559   14.9842    6.6529 H   0  0  0  0  0
   19.1347   15.5185    6.1669 H   0  0  0  0  0
   18.3195   15.7057    7.7123 H   0  0  0  0  0
   15.7090   17.1510    6.4420 H   0  0  0  0  0
   15.3660   19.5215    5.9769 H   0  0  0  0  0
   19.6163   20.1317    5.7641 H   0  0  0  0  0
   19.9867   17.7342    6.2100 H   0  0  0  0  0
   16.3726   21.4984    5.5231 H   0  0  0  0  0
   16.1507   14.1042    4.4954 H   0  0  0  0  0
   16.7566   15.6226    4.3730 H   0  0  0  0  0
  1  2  1  0  0  0
  1 94  1  0  0  0
  1 95  1  0  0  0
  1 96  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 97  1  0  0  0
  3 98  1  0  0  0
  3 99  1  0  0  0
  3100  1  0  0  0
  4  5  1  0  0  0
  4101  1  0  0  0
  4102  1  0  0  0
  5 30  1  0  0  0
  5  6  1  0  0  0
  5103  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8104  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9105  1  0  0  0
 10 11  1  0  0  0
 10106  1  0  0  0
 10107  1  0  0  0
 11 12  1  0  0  0
 11108  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14109  1  0  0  0
 14110  1  0  0  0
 15111  1  0  0  0
 15112  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18113  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19114  1  0  0  0
 20 21  1  0  0  0
 20115  1  0  0  0
 20116  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22117  1  0  0  0
 23 24  2  0  0  0
 23118  1  0  0  0
 24 25  1  0  0  0
 24119  1  0  0  0
 25 26  2  0  0  0
 25120  1  0  0  0
 26121  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29122  1  0  0  0
 29123  1  0  0  0
 30 31  1  0  0  0
 30124  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33125  1  0  0  0
 33126  1  0  0  0
 34 35  1  0  0  0
 34127  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 45  1  0  0  0
 37 38  1  0  0  0
 37128  1  0  0  0
 38 39  1  0  0  0
 38129  1  0  0  0
 38130  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40131  1  0  0  0
 41 42  2  0  0  0
 41132  1  0  0  0
 42 43  1  0  0  0
 42133  1  0  0  0
 43 44  2  0  0  0
 43134  1  0  0  0
 44135  1  0  0  0
 45 46  1  0  0  0
 45136  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 51  1  0  0  0
 48 49  1  0  0  0
 48137  1  0  0  0
 49 50  1  0  0  0
 49138  1  0  0  0
 49139  1  0  0  0
 50140  1  0  0  0
 51 52  1  0  0  0
 51141  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 59  1  0  0  0
 54 55  1  0  0  0
 54142  1  0  0  0
 55 56  1  0  0  0
 55143  1  0  0  0
 55144  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58145  1  0  0  0
 58146  1  0  0  0
 59 60  1  0  0  0
 59147  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 73  1  0  0  0
 62 63  1  0  0  0
 62148  1  0  0  0
 63 64  1  0  0  0
 63149  1  0  0  0
 63150  1  0  0  0
 64 72  1  0  0  0
 64 65  2  0  0  0
 65 66  1  0  0  0
 65151  1  0  0  0
 66 67  1  0  0  0
 66152  1  0  0  0
 67 72  1  0  0  0
 67 68  2  0  0  0
 68 69  1  0  0  0
 68153  1  0  0  0
 69 70  2  0  0  0
 69154  1  0  0  0
 70 71  1  0  0  0
 70155  1  0  0  0
 71 72  2  0  0  0
 71156  1  0  0  0
 73 74  1  0  0  0
 73157  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 81  1  0  0  0
 76 77  1  0  0  0
 76158  1  0  0  0
 77 78  1  0  0  0
 77159  1  0  0  0
 77160  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80161  1  0  0  0
 80162  1  0  0  0
 81 82  1  0  0  0
 81163  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 93  1  0  0  0
 84 85  1  0  0  0
 84164  1  0  0  0
 85 86  1  0  0  0
 85165  1  0  0  0
 85166  1  0  0  0
 86 87  2  0  0  0
 86 91  1  0  0  0
 87 88  1  0  0  0
 87167  1  0  0  0
 88 89  2  0  0  0
 88168  1  0  0  0
 89 90  1  0  0  0
 89 92  1  0  0  0
 90 91  2  0  0  0
 90169  1  0  0  0
 91170  1  0  0  0
 92171  1  0  0  0
 93172  1  0  0  0
 93173  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2152067

>  <PubChem CID>
71461963

>  <Formula>
C62H80N16O15

>  <Molecular Weight>
1289.419000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-[(2-aminoacetyl)amino]-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CNC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CNC(=O)CN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C62H80N16O15/c1-33(2)21-43(57(88)77-48(30-69-52(83)28-63)61(92)72-42(54(67)85)23-34-11-5-3-6-12-34)71-53(84)31-70-56(87)44(24-35-13-7-4-8-14-35)74-62(93)49(32-79)78-60(91)47(27-51(66)82)76-58(89)45(25-37-29-68-41-16-10-9-15-39(37)41)75-59(90)46(26-50(65)81)73-55(86)40(64)22-36-17-19-38(80)20-18-36/h3-20,29,33,40,42-49,68,79-80H,21-28,30-32,63-64H2,1-2H3,(H2,65,81)(H2,66,82)(H2,67,85)(H,69,83)(H,70,87)(H,71,84)(H,72,92)(H,73,86)(H,74,93)(H,75,90)(H,76,89)(H,77,88)(H,78,91)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

>  <InChI Key>
HIZLGFYOZISACO-CVINIGLTSA-N

