
 CHEMBL356864

123126  0  0  0  0  0  0  0  0999 V2000
    0.1358    0.6792   -1.7514 C   0  0  0  0  0
    1.4429    0.6673   -0.9712 C   0  0  0  0  0
    2.0004    2.0755   -0.6398 C   0  0  0  0  0
    1.0158    2.8586    0.2376 C   0  0  0  0  0
    3.4261    1.9310   -0.0178 C   0  0  0  0  0
    4.5894    2.6191   -0.7871 C   0  0  0  0  0
    5.7636    2.4256   -0.4809 O   0  0  0  0  0
    4.2901    3.4268   -1.8565 N   0  0  0  0  0
    4.6369    4.8727   -1.7951 C   0  0  0  0  0
    3.9764    5.6241   -0.6010 C   0  0  0  0  0
    4.7546    5.5945    0.7190 C   0  0  0  0  0
    3.6605    7.0829   -1.0099 C   0  0  0  0  0
    2.8319    7.8433    0.0168 C   0  0  0  0  0
    6.1620    5.0805   -1.9814 C   0  0  0  0  0
    6.9360    5.2577   -1.0400 O   0  0  0  0  0
    6.7487    4.9505   -3.2112 N   0  0  0  0  0
    6.2608    5.3059   -4.5569 C   0  0  0  0  0
    5.1088    4.4703   -5.1242 C   0  0  0  0  0
    4.9101    4.7009   -6.5945 C   0  0  0  0  0
    4.0517    5.6238   -7.1616 C   0  0  0  0  0
    4.1800    5.5527   -8.5225 N   0  0  0  0  0
    5.1054    4.5950   -8.8622 C   0  0  0  0  0
    5.5551    4.1877  -10.1239 C   0  0  0  0  0
    6.5156    3.1743  -10.1732 C   0  0  0  0  0
    7.0053    2.5942   -9.0057 C   0  0  0  0  0
    6.5473    3.0159   -7.7514 C   0  0  0  0  0
    5.5774    4.0365   -7.6736 C   0  0  0  0  0
    5.9493    6.8011   -4.5945 C   0  0  0  0  0
    5.0678    7.3665   -3.9648 O   0  0  0  0  0
    6.8222    7.5091   -5.3370 O   0  0  0  0  0
    3.5120    2.3471    1.3890 N   0  0  0  0  0
    4.1704    1.7598    2.4326 C   0  0  0  0  0
    4.4461    2.4573    3.4112 O   0  0  0  0  0
    4.5282    0.2630    2.4335 C   0  0  0  0  0
    3.2675   -0.5876    2.2696 C   0  0  0  0  0
    3.0041   -1.3245    3.5468 C   0  0  0  0  0
    3.5997   -2.3148    3.9346 O   0  0  0  0  0
    2.0321   -0.7609    4.2859 O   0  0  0  0  0
    5.5483   -0.0360    1.4254 N   0  0  0  0  0
    6.8924    0.1791    1.4094 C   0  0  0  0  0
    7.4953   -0.2660    0.4268 O   0  0  0  0  0
    7.6631    1.0185    2.4620 C   0  0  0  0  0
    7.7364    2.4859    2.0063 C   0  0  0  0  0
    8.8914    3.2143    2.6576 C   0  0  0  0  0
   10.1666    3.1683    2.0754 C   0  0  0  0  0
   11.2473    3.8005    2.6897 C   0  0  0  0  0
   11.0642    4.4836    3.8900 C   0  0  0  0  0
    9.8003    4.5371    4.4753 C   0  0  0  0  0
    8.7170    3.9048    3.8634 C   0  0  0  0  0
    7.1544    0.8925    3.8280 N   0  0  0  0  0
    7.4162   -0.0380    4.7876 C   0  0  0  0  0
    6.6633   -0.0599    5.7680 O   0  0  0  0  0
    8.5964   -1.0301    4.6994 C   0  0  0  0  0
    8.5047   -2.0069    3.5179 C   0  0  0  0  0
    9.5112   -3.1344    3.6067 C   0  0  0  0  0
    9.2187   -4.3037    4.3189 C   0  0  0  0  0
   10.1625   -5.3296    4.4072 C   0  0  0  0  0
   11.4048   -5.1952    3.7887 C   0  0  0  0  0
   11.7063   -4.0345    3.0800 C   0  0  0  0  0
   10.7652   -3.0091    2.9896 C   0  0  0  0  0
    9.8630   -0.2922    4.7384 N   0  0  0  0  0
   10.6698   -0.0732    5.8154 C   0  0  0  0  0
   11.6469    0.6642    5.6914 O   0  0  0  0  0
   10.3394   -0.7298    7.1263 C   0  0  0  0  0
   -0.1319   -0.3415   -2.0447 H   0  0  0  0  0
    0.2260    1.2796   -2.6617 H   0  0  0  0  0
   -0.6889    1.0737   -1.1512 H   0  0  0  0  0
    2.1828    0.1227   -1.5717 H   0  0  0  0  0
    1.2973    0.0933   -0.0492 H   0  0  0  0  0
    2.0625    2.6063   -1.5956 H   0  0  0  0  0
    0.7783    2.3137    1.1576 H   0  0  0  0  0
    0.0760    3.0419   -0.2929 H   0  0  0  0  0
    1.4146    3.8393    0.5106 H   0  0  0  0  0
    3.6951    0.8723   -0.0669 H   0  0  0  0  0
    4.8400    3.0591   -2.6249 H   0  0  0  0  0
    4.1555    5.2685   -2.6896 H   0  0  0  0  0
    3.0109    5.1384   -0.4164 H   0  0  0  0  0
    5.5534    6.3433    0.7346 H   0  0  0  0  0
    5.2021    4.6204    0.9206 H   0  0  0  0  0
    4.0884    5.8188    1.5593 H   0  0  0  0  0
    3.0963    7.0801   -1.9508 H   0  0  0  0  0
    4.5916    7.6305   -1.1973 H   0  0  0  0  0
    1.9130    7.3003    0.2594 H   0  0  0  0  0
    2.5501    8.8232   -0.3822 H   0  0  0  0  0
    3.3918    8.0120    0.9411 H   0  0  0  0  0
    7.7494    5.0818   -3.0952 H   0  0  0  0  0
    7.1372    5.1428   -5.1994 H   0  0  0  0  0
    4.1608    4.6915   -4.6262 H   0  0  0  0  0
    5.3070    3.4054   -4.9513 H   0  0  0  0  0
    3.3658    6.3314   -6.7133 H   0  0  0  0  0
    3.6737    6.1205   -9.1881 H   0  0  0  0  0
    5.1761    4.6383  -11.0356 H   0  0  0  0  0
    6.8851    2.8344  -11.1382 H   0  0  0  0  0
    7.7516    1.8057   -9.0678 H   0  0  0  0  0
    6.9406    2.5530   -6.8514 H   0  0  0  0  0
    6.5499    8.4441   -5.2210 H   0  0  0  0  0
    3.4025    3.3403    1.5603 H   0  0  0  0  0
    4.9682    0.0425    3.4063 H   0  0  0  0  0
    3.3608   -1.3382    1.4768 H   0  0  0  0  0
    2.3775    0.0063    2.0349 H   0  0  0  0  0
    1.9971   -1.2968    5.1071 H   0  0  0  0  0
    5.2725   -0.5711    0.6118 H   0  0  0  0  0
    8.6764    0.6097    2.4582 H   0  0  0  0  0
    6.8018    3.0171    2.2181 H   0  0  0  0  0
    7.8750    2.5425    0.9197 H   0  0  0  0  0
   10.3242    2.6397    1.1378 H   0  0  0  0  0
   12.2334    3.7568    2.2353 H   0  0  0  0  0
   11.9080    4.9690    4.3726 H   0  0  0  0  0
    9.6603    5.0664    5.4139 H   0  0  0  0  0
    7.7389    3.9503    4.3367 H   0  0  0  0  0
    6.3878    1.5121    4.0838 H   0  0  0  0  0
    8.5208   -1.6284    5.6136 H   0  0  0  0  0
    8.6698   -1.5046    2.5628 H   0  0  0  0  0
    7.4937   -2.4301    3.4582 H   0  0  0  0  0
    8.2553   -4.4259    4.8085 H   0  0  0  0  0
    9.9292   -6.2355    4.9603 H   0  0  0  0  0
   12.1387   -5.9933    3.8596 H   0  0  0  0  0
   12.6754   -3.9247    2.6004 H   0  0  0  0  0
   11.0201   -2.1072    2.4369 H   0  0  0  0  0
   10.1307    0.2736    3.9422 H   0  0  0  0  0
   10.1074   -1.7889    6.9950 H   0  0  0  0  0
    9.5013   -0.2090    7.5961 H   0  0  0  0  0
   11.2099   -0.6683    7.7875 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 50  1  0  0  0
 42 43  1  0  0  0
 42103  1  0  0  0
 43 44  1  0  0  0
 43104  1  0  0  0
 43105  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45106  1  0  0  0
 46 47  2  0  0  0
 46107  1  0  0  0
 47 48  1  0  0  0
 47108  1  0  0  0
 48 49  2  0  0  0
 48109  1  0  0  0
 49110  1  0  0  0
 50 51  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>
CHEMBL356864

>  <PubChem CID>
44365959

>  <Formula>
C47H59N7O10

>  <Molecular Weight>
882.028000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]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>
4.500

>  <Hydrogen Bond Donors>
9

>  <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)C(CC3=CC=CC=C3)NC(=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)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C47H59N7O10/c1-6-27(3)40(45(61)52-38(47(63)64)24-32-26-48-34-21-15-14-20-33(32)34)54-46(62)41(28(4)7-2)53-44(60)37(25-39(56)57)51-43(59)36(23-31-18-12-9-13-19-31)50-42(58)35(49-29(5)55)22-30-16-10-8-11-17-30/h8-21,26-28,35-38,40-41,48H,6-7,22-25H2,1-5H3,(H,49,55)(H,50,58)(H,51,59)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t27-,28-,35-,36+,37+,38+,40+,41+/m1/s1

>  <InChI Key>
GNRBLKLDFZWDTC-IARNQLOHSA-N

