
 CHEMBL317099

123126  0  0  0  0  0  0  0  0999 V2000
   -0.3412    1.4810   -0.8222 C   0  0  0  0  0
    0.9587    1.4154   -0.0357 C   0  0  0  0  0
    2.1703    2.0969   -0.7173 C   0  0  0  0  0
    1.8987    3.5800   -1.0032 C   0  0  0  0  0
    3.4560    1.8896    0.1316 C   0  0  0  0  0
    4.7142    2.5190   -0.5255 C   0  0  0  0  0
    5.1689    3.6071   -0.1691 O   0  0  0  0  0
    5.2517    1.8072   -1.5796 N   0  0  0  0  0
    6.3759    2.3394   -2.3630 C   0  0  0  0  0
    7.0998    1.2334   -3.1785 C   0  0  0  0  0
    8.1751    1.8358   -4.0991 C   0  0  0  0  0
    7.7248    0.1859   -2.2266 C   0  0  0  0  0
    8.4749   -0.9360   -2.9350 C   0  0  0  0  0
    5.7625    3.4174   -3.2837 C   0  0  0  0  0
    5.1505    3.1525   -4.3140 O   0  0  0  0  0
    5.8704    4.6961   -2.7720 N   0  0  0  0  0
    5.2368    5.8325   -3.4539 C   0  0  0  0  0
    5.3674    7.0990   -2.5981 C   0  0  0  0  0
    4.6938    8.3118   -3.1619 C   0  0  0  0  0
    3.3427    8.4578   -3.4185 C   0  0  0  0  0
    3.1324    9.7150   -3.9170 N   0  0  0  0  0
    4.3170   10.4095   -3.9764 C   0  0  0  0  0
    4.5726   11.7206   -4.3996 C   0  0  0  0  0
    5.8940   12.1733   -4.3473 C   0  0  0  0  0
    6.9169   11.3447   -3.8944 C   0  0  0  0  0
    6.6436   10.0357   -3.4784 C   0  0  0  0  0
    5.3176    9.5546   -3.5148 C   0  0  0  0  0
    5.9396    6.0592   -4.7948 C   0  0  0  0  0
    7.1461    6.1135   -4.9869 O   0  0  0  0  0
    5.0789    6.1803   -5.8285 O   0  0  0  0  0
    3.3137    2.4321    1.4871 N   0  0  0  0  0
    3.0471    1.6204    2.5702 C   0  0  0  0  0
    2.7954    0.4229    2.4408 O   0  0  0  0  0
    2.9919    2.3022    3.9563 C   0  0  0  0  0
    4.2695    3.0880    4.2418 C   0  0  0  0  0
    5.4523    2.1685    4.1659 C   0  0  0  0  0
    5.8084    1.3767    5.0205 O   0  0  0  0  0
    6.1016    2.2500    2.9939 O   0  0  0  0  0
    1.7715    3.1253    4.0524 N   0  0  0  0  0
    1.3519    3.6045    5.2805 C   0  0  0  0  0
    1.9852    3.3780    6.3123 O   0  0  0  0  0
    0.0185    4.3942    5.3335 C   0  0  0  0  0
   -0.3687    5.0751    4.0060 C   0  0  0  0  0
   -1.6261    5.9129    4.0718 C   0  0  0  0  0
   -1.6226    7.1852    4.6574 C   0  0  0  0  0
   -2.7980    7.9380    4.7124 C   0  0  0  0  0
   -3.9855    7.4245    4.1888 C   0  0  0  0  0
   -3.9984    6.1629    3.6041 C   0  0  0  0  0
   -2.8246    5.4137    3.5408 C   0  0  0  0  0
   -1.0259    3.6163    6.0083 N   0  0  0  0  0
   -1.8199    2.6767    5.3945 C   0  0  0  0  0
   -1.6619    2.3443    4.2201 O   0  0  0  0  0
   -2.8415    1.9874    6.3325 C   0  0  0  0  0
   -4.2405    1.9265    5.6821 C   0  0  0  0  0
   -5.3760    1.2250    6.4212 C   0  0  0  0  0
   -6.6665    1.2841    5.8659 C   0  0  0  0  0
   -7.7370    0.5875    6.4394 C   0  0  0  0  0
   -7.5363   -0.1919    7.5740 C   0  0  0  0  0
   -6.2753   -0.2447    8.1533 C   0  0  0  0  0
   -5.2130    0.4733    7.5934 C   0  0  0  0  0
   -2.2909    0.6575    6.5874 N   0  0  0  0  0
   -1.6684    0.3511    7.7678 C   0  0  0  0  0
   -1.5010    1.1620    8.6722 O   0  0  0  0  0
   -1.3190   -1.1041    7.8946 C   0  0  0  0  0
   -1.1020    0.8647   -0.3302 H   0  0  0  0  0
   -0.2090    1.1104   -1.8424 H   0  0  0  0  0
   -0.7321    2.5021   -0.8636 H   0  0  0  0  0
    1.1999    0.3592    0.1351 H   0  0  0  0  0
    0.7719    1.8642    0.9465 H   0  0  0  0  0
    2.3269    1.6079   -1.6884 H   0  0  0  0  0
    1.7273    4.1430   -0.0804 H   0  0  0  0  0
    1.0213    3.7065   -1.6448 H   0  0  0  0  0
    2.7370    4.0408   -1.5351 H   0  0  0  0  0
    3.6552    0.8132    0.2114 H   0  0  0  0  0
    4.6955    1.0764   -2.0086 H   0  0  0  0  0
    7.0888    2.8140   -1.6761 H   0  0  0  0  0
    6.3649    0.7228   -3.8154 H   0  0  0  0  0
    8.9986    2.2651   -3.5187 H   0  0  0  0  0
    7.7717    2.6213   -4.7448 H   0  0  0  0  0
    8.5909    1.0753   -4.7685 H   0  0  0  0  0
    6.9340   -0.2700   -1.6198 H   0  0  0  0  0
    8.4120    0.6807   -1.5290 H   0  0  0  0  0
    7.8492   -1.4118   -3.6961 H   0  0  0  0  0
    8.7742   -1.7020   -2.2121 H   0  0  0  0  0
    9.3890   -0.5709   -3.4135 H   0  0  0  0  0
    5.9291    4.7333   -1.7545 H   0  0  0  0  0
    4.1869    5.5698   -3.6289 H   0  0  0  0  0
    6.4297    7.3136   -2.4223 H   0  0  0  0  0
    4.9392    6.9068   -1.6048 H   0  0  0  0  0
    2.5148    7.7738   -3.2935 H   0  0  0  0  0
    2.2359   10.0896   -4.1956 H   0  0  0  0  0
    3.7781   12.3683   -4.7537 H   0  0  0  0  0
    6.1253   13.1872   -4.6659 H   0  0  0  0  0
    7.9387   11.7150   -3.8623 H   0  0  0  0  0
    7.4540    9.4020   -3.1303 H   0  0  0  0  0
    5.6614    6.2481   -6.6117 H   0  0  0  0  0
    3.6452    3.3814    1.6248 H   0  0  0  0  0
    2.8936    1.4958    4.6956 H   0  0  0  0  0
    4.2664    3.5329    5.2423 H   0  0  0  0  0
    4.4091    3.9268    3.5500 H   0  0  0  0  0
    6.8192    1.5838    3.0678 H   0  0  0  0  0
    1.0228    2.8761    3.4112 H   0  0  0  0  0
    0.2273    5.2108    6.0409 H   0  0  0  0  0
   -0.4796    4.3414    3.1998 H   0  0  0  0  0
    0.4585    5.7222    3.6813 H   0  0  0  0  0
   -0.7078    7.6042    5.0699 H   0  0  0  0  0
   -2.7899    8.9271    5.1633 H   0  0  0  0  0
   -4.8992    8.0116    4.2355 H   0  0  0  0  0
   -4.9204    5.7594    3.1938 H   0  0  0  0  0
   -2.8501    4.4304    3.0738 H   0  0  0  0  0
   -0.9520    3.5565    7.0208 H   0  0  0  0  0
   -2.9125    2.5485    7.2721 H   0  0  0  0  0
   -4.1551    1.4380    4.7019 H   0  0  0  0  0
   -4.5629    2.9589    5.4893 H   0  0  0  0  0
   -6.8491    1.8717    4.9682 H   0  0  0  0  0
   -8.7262    0.6452    5.9926 H   0  0  0  0  0
   -8.3598   -0.7529    8.0093 H   0  0  0  0  0
   -6.1089   -0.8472    9.0440 H   0  0  0  0  0
   -4.2610    0.4134    8.1060 H   0  0  0  0  0
   -2.2384    0.0114    5.8042 H   0  0  0  0  0
   -0.7027   -1.4197    7.0495 H   0  0  0  0  0
   -2.2403   -1.6957    7.9217 H   0  0  0  0  0
   -0.7670   -1.2705    8.8227 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>
CHEMBL317099

>  <PubChem CID>
44327853

>  <Formula>
C47H59N7O10

>  <Molecular Weight>
882.028000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-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-/m0/s1

>  <InChI Key>
GNRBLKLDFZWDTC-RPEMCHKGSA-N

