
 CHEMBL148751

123126  0  0  0  0  0  0  0  0999 V2000
   -0.2244   -2.7869   -1.3443 C   0  0  0  0  0
    1.0399   -2.1242   -0.8126 C   0  0  0  0  0
    1.0193   -0.5858   -0.9237 C   0  0  0  0  0
   -0.1119    0.0258   -0.0832 C   0  0  0  0  0
    2.4034    0.0324   -0.5677 C   0  0  0  0  0
    2.4706    1.5089   -1.0351 C   0  0  0  0  0
    1.8495    1.9383   -2.0029 O   0  0  0  0  0
    3.3793    2.2819   -0.3553 N   0  0  0  0  0
    3.5122    3.7266   -0.5739 C   0  0  0  0  0
    2.3511    4.5119    0.1046 C   0  0  0  0  0
    2.1381    4.1397    1.5805 C   0  0  0  0  0
    2.5242    6.0359   -0.0547 C   0  0  0  0  0
    1.2560    6.8271    0.2387 C   0  0  0  0  0
    4.8976    4.0798   -0.0173 C   0  0  0  0  0
    5.1995    3.7617    1.1390 O   0  0  0  0  0
    5.8553    4.6867   -0.7676 N   0  0  0  0  0
    6.0065    4.8754   -2.2244 C   0  0  0  0  0
    5.8945    3.5844   -3.0500 C   0  0  0  0  0
    6.4363    3.7440   -4.4415 C   0  0  0  0  0
    5.7108    4.1152   -5.5576 C   0  0  0  0  0
    6.5599    4.1644   -6.6289 N   0  0  0  0  0
    7.8360    3.8328   -6.2381 C   0  0  0  0  0
    9.0145    3.7538   -6.9892 C   0  0  0  0  0
   10.1836    3.3773   -6.3224 C   0  0  0  0  0
   10.1706    3.0931   -4.9591 C   0  0  0  0  0
    8.9836    3.1800   -4.2219 C   0  0  0  0  0
    7.7894    3.5564   -4.8708 C   0  0  0  0  0
    5.1014    5.9792   -2.7721 C   0  0  0  0  0
    3.9587    5.8599   -3.1819 O   0  0  0  0  0
    5.6610    7.2046   -2.6783 O   0  0  0  0  0
    2.7231   -0.1146    0.8663 N   0  0  0  0  0
    3.4680   -1.1798    1.3376 C   0  0  0  0  0
    4.0989   -1.9219    0.5889 O   0  0  0  0  0
    3.4118   -1.4098    2.8697 C   0  0  0  0  0
    1.9884   -1.8148    3.2504 C   0  0  0  0  0
    1.7826   -1.9224    4.7316 C   0  0  0  0  0
    1.1073   -2.7640    5.2980 O   0  0  0  0  0
    2.3161   -0.9020    5.4272 O   0  0  0  0  0
    4.3471   -2.4859    3.2269 N   0  0  0  0  0
    5.5159   -2.4403    3.9312 C   0  0  0  0  0
    6.2128   -3.4535    3.9613 O   0  0  0  0  0
    5.9427   -1.1167    4.5801 C   0  0  0  0  0
    7.0452   -1.2444    5.5431 N   0  0  0  0  0
    6.6694   -1.4243    6.9475 C   0  0  0  0  0
    6.2936   -2.8334    7.3309 C   0  0  0  0  0
    7.2885   -3.7622    7.6697 C   0  0  0  0  0
    6.9489   -5.0544    8.0725 C   0  0  0  0  0
    5.6109   -5.4358    8.1340 C   0  0  0  0  0
    4.6123   -4.5272    7.7884 C   0  0  0  0  0
    4.9509   -3.2323    7.3892 C   0  0  0  0  0
    8.4010   -1.2795    5.2354 C   0  0  0  0  0
    9.2394   -1.5685    6.1006 O   0  0  0  0  0
    8.9341   -0.9231    3.8234 C   0  0  0  0  0
    8.6597   -2.0115    2.7757 C   0  0  0  0  0
    9.5707   -1.8812    1.5721 C   0  0  0  0  0
   10.8797   -2.3804    1.6185 C   0  0  0  0  0
   11.7347   -2.2240    0.5266 C   0  0  0  0  0
   11.2908   -1.5678   -0.6198 C   0  0  0  0  0
    9.9892   -1.0734   -0.6790 C   0  0  0  0  0
    9.1314   -1.2307    0.4105 C   0  0  0  0  0
    8.4752    0.4044    3.4006 N   0  0  0  0  0
    8.9235    1.6179    3.8217 C   0  0  0  0  0
    8.4979    2.6280    3.2613 O   0  0  0  0  0
    9.8731    1.7148    4.9854 C   0  0  0  0  0
   -0.1046   -3.8751   -1.3464 H   0  0  0  0  0
   -0.4365   -2.4672   -2.3694 H   0  0  0  0  0
   -1.0922   -2.5534   -0.7205 H   0  0  0  0  0
    1.8932   -2.5133   -1.3812 H   0  0  0  0  0
    1.1805   -2.4331    0.2288 H   0  0  0  0  0
    0.8065   -0.3441   -1.9743 H   0  0  0  0  0
   -0.0671   -0.3099    0.9574 H   0  0  0  0  0
   -1.0918   -0.2553   -0.4819 H   0  0  0  0  0
   -0.0699    1.1196   -0.0874 H   0  0  0  0  0
    3.1782   -0.4847   -1.1484 H   0  0  0  0  0
    3.8832    1.8775    0.4284 H   0  0  0  0  0
    3.4641    3.9060   -1.6472 H   0  0  0  0  0
    1.4301    4.2245   -0.4220 H   0  0  0  0  0
    2.9664    4.4810    2.2083 H   0  0  0  0  0
    2.0283    3.0595    1.7142 H   0  0  0  0  0
    1.2213    4.5943    1.9695 H   0  0  0  0  0
    2.8119    6.2650   -1.0822 H   0  0  0  0  0
    3.3319    6.3986    0.5920 H   0  0  0  0  0
    1.4254    7.8908    0.0402 H   0  0  0  0  0
    0.9464    6.7309    1.2826 H   0  0  0  0  0
    0.4323    6.4944   -0.4012 H   0  0  0  0  0
    6.7026    4.8214   -0.2289 H   0  0  0  0  0
    7.0352    5.2461   -2.3395 H   0  0  0  0  0
    4.8556    3.2433   -3.1212 H   0  0  0  0  0
    6.4420    2.7778   -2.5453 H   0  0  0  0  0
    4.6606    4.3497   -5.6774 H   0  0  0  0  0
    6.2948    4.4090   -7.5727 H   0  0  0  0  0
    9.0272    3.9728   -8.0519 H   0  0  0  0  0
   11.1157    3.3035   -6.8778 H   0  0  0  0  0
   11.0913    2.7993   -4.4606 H   0  0  0  0  0
    8.9897    2.9530   -3.1606 H   0  0  0  0  0
    4.9735    7.8115   -3.0239 H   0  0  0  0  0
    2.2099    0.4748    1.5103 H   0  0  0  0  0
    3.7160   -0.4774    3.3522 H   0  0  0  0  0
    1.7458   -2.7899    2.8063 H   0  0  0  0  0
    1.2481   -1.0980    2.8791 H   0  0  0  0  0
    2.0084   -1.0697    6.3459 H   0  0  0  0  0
    4.2606   -3.3556    2.7057 H   0  0  0  0  0
    5.0877   -0.6772    5.1012 H   0  0  0  0  0
    6.2208   -0.4378    3.7753 H   0  0  0  0  0
    5.8421   -0.7390    7.1725 H   0  0  0  0  0
    7.4864   -1.0903    7.5998 H   0  0  0  0  0
    8.3390   -3.4788    7.6274 H   0  0  0  0  0
    7.7310   -5.7617    8.3355 H   0  0  0  0  0
    5.3479   -6.4428    8.4458 H   0  0  0  0  0
    3.5689   -4.8292    7.8302 H   0  0  0  0  0
    4.1580   -2.5376    7.1314 H   0  0  0  0  0
   10.0230   -0.8453    3.9368 H   0  0  0  0  0
    7.6264   -1.9638    2.4194 H   0  0  0  0  0
    8.7960   -3.0088    3.2127 H   0  0  0  0  0
   11.2423   -2.8945    2.5066 H   0  0  0  0  0
   12.7481   -2.6144    0.5710 H   0  0  0  0  0
   11.9577   -1.4456   -1.4690 H   0  0  0  0  0
    9.6411   -0.5672   -1.5755 H   0  0  0  0  0
    8.1176   -0.8434    0.3417 H   0  0  0  0  0
    7.9113    0.4729    2.5635 H   0  0  0  0  0
   10.4448    0.8038    5.1555 H   0  0  0  0  0
    9.3080    1.9579    5.8887 H   0  0  0  0  0
   10.5928    2.5136    4.7815 H   0  0  0  0  0
  1  2  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  2  3  1  0  0  0
  2 68  1  0  0  0
  2 69  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 70  1  0  0  0
  4 71  1  0  0  0
  4 72  1  0  0  0
  4 73  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 74  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 75  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 76  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 77  1  0  0  0
 11 78  1  0  0  0
 11 79  1  0  0  0
 11 80  1  0  0  0
 12 13  1  0  0  0
 12 81  1  0  0  0
 12 82  1  0  0  0
 13 83  1  0  0  0
 13 84  1  0  0  0
 13 85  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 86  1  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 87  1  0  0  0
 18 19  1  0  0  0
 18 88  1  0  0  0
 18 89  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 90  1  0  0  0
 21 22  1  0  0  0
 21 91  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 92  1  0  0  0
 24 25  2  0  0  0
 24 93  1  0  0  0
 25 26  1  0  0  0
 25 94  1  0  0  0
 26 27  2  0  0  0
 26 95  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 96  1  0  0  0
 31 32  1  0  0  0
 31 97  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34 98  1  0  0  0
 35 36  1  0  0  0
 35 99  1  0  0  0
 35100  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38101  1  0  0  0
 39 40  1  0  0  0
 39102  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 42103  1  0  0  0
 42104  1  0  0  0
 43 51  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44105  1  0  0  0
 44106  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46107  1  0  0  0
 47 48  2  0  0  0
 47108  1  0  0  0
 48 49  1  0  0  0
 48109  1  0  0  0
 49 50  2  0  0  0
 49110  1  0  0  0
 50111  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 61  1  0  0  0
 53 54  1  0  0  0
 53112  1  0  0  0
 54 55  1  0  0  0
 54113  1  0  0  0
 54114  1  0  0  0
 55 56  2  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56115  1  0  0  0
 57 58  2  0  0  0
 57116  1  0  0  0
 58 59  1  0  0  0
 58117  1  0  0  0
 59 60  2  0  0  0
 59118  1  0  0  0
 60119  1  0  0  0
 61 62  1  0  0  0
 61120  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64121  1  0  0  0
 64122  1  0  0  0
 64123  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL148751

>  <PubChem CID>
44365954

>  <Formula>
C47H59N7O10

>  <Molecular Weight>
882.028000

>  <IUPAC Name>
(3S)-3-[[2-[[(2R)-2-acetamido-3-phenylpropanoyl]-benzylamino]acetyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CN(CC3=CC=CC=C3)C(=O)C(CC4=CC=CC=C4)NC(=O)C

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC3=CC=CC=C3)C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C47H59N7O10/c1-6-28(3)41(44(60)51-38(47(63)64)23-33-25-48-35-21-15-14-20-34(33)35)53-45(61)42(29(4)7-2)52-43(59)36(24-40(57)58)50-39(56)27-54(26-32-18-12-9-13-19-32)46(62)37(49-30(5)55)22-31-16-10-8-11-17-31/h8-21,25,28-29,36-38,41-42,48H,6-7,22-24,26-27H2,1-5H3,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,57,58)(H,63,64)/t28-,29-,36+,37-,38+,41+,42+/m1/s1

>  <InChI Key>
KHLJXSVWOGJLNX-PLWYTWDASA-N

