
 CHEMBL337970

111112  0  0  0  0  0  0  0  0999 V2000
   10.8537    0.4675   -0.0647 C   0  0  0  0  0
   11.8190    1.6509   -0.1384 C   0  0  0  0  0
   11.3867    2.6086   -1.2514 C   0  0  0  0  0
   11.8966    2.4137    1.1983 C   0  0  0  0  0
   12.4658    1.5892    2.3678 C   0  0  0  0  0
   13.9265    1.1802    2.0924 C   0  0  0  0  0
   14.2808    0.0077    2.0042 O   0  0  0  0  0
   14.8200    2.2043    1.9612 N   0  0  0  0  0
   12.3762    2.4265    3.5898 N   0  0  0  0  0
   12.8665    1.7431    4.7874 C   0  0  0  0  0
   12.9510    2.6818    6.0221 C   0  0  0  0  0
   13.1356    1.8375    7.3201 C   0  0  0  0  0
   14.3547    0.9346    7.3407 C   0  0  0  0  0
   15.5704    1.3837    7.8745 C   0  0  0  0  0
   16.7123    0.5812    7.8132 C   0  0  0  0  0
   16.6528   -0.6798    7.2237 C   0  0  0  0  0
   15.4453   -1.1508    6.7164 C   0  0  0  0  0
   14.3007   -0.3548    6.7866 C   0  0  0  0  0
   14.0098    3.7049    5.9120 N   0  0  0  0  0
   14.0499    4.9143    5.2750 C   0  0  0  0  0
   15.0408    5.6257    5.4643 O   0  0  0  0  0
   12.8673    5.3792    4.4146 C   0  0  0  0  0
   13.0533    6.6839    3.7860 N   0  0  0  0  0
   13.7345    6.7843    2.5887 C   0  0  0  0  0
   14.1627    5.7839    2.0008 O   0  0  0  0  0
   13.8285    8.1991    1.9181 C   0  0  0  0  0
   13.8354    9.4053    2.8860 C   0  0  0  0  0
   15.0579    9.4326    3.7952 C   0  0  0  0  0
   13.7121   10.7599    2.1818 C   0  0  0  0  0
   14.9936    8.1249    1.0269 N   0  0  0  0  0
   15.1037    8.8182   -0.1589 C   0  0  0  0  0
   14.3581    9.7436   -0.4703 O   0  0  0  0  0
   16.3365    8.4256   -1.0103 C   0  0  0  0  0
   16.0382    8.6140   -2.5090 C   0  0  0  0  0
   14.9691    7.6776   -3.0195 C   0  0  0  0  0
   13.6381    8.1104   -3.1119 C   0  0  0  0  0
   12.6333    7.2341   -3.5201 C   0  0  0  0  0
   12.9502    5.9190   -3.8496 C   0  0  0  0  0
   14.2719    5.4820   -3.7751 C   0  0  0  0  0
   15.2785    6.3559   -3.3608 C   0  0  0  0  0
   17.4574    9.3005   -0.6190 N   0  0  0  0  0
   18.3959    9.1089    0.3545 C   0  0  0  0  0
   19.1538   10.0424    0.6320 O   0  0  0  0  0
   18.5485    7.7323    1.0124 C   0  0  0  0  0
   19.3446    6.7862    0.1149 C   0  0  0  0  0
   19.1304    5.4314    0.5199 O   0  0  0  0  0
   19.2058    7.8784    2.3124 N   0  0  0  0  0
   18.5127    7.7392    3.4950 C   0  0  0  0  0
   17.3720    7.2911    3.5359 O   0  0  0  0  0
   19.3216    8.1407    4.7512 C   0  0  0  0  0
   18.4507    8.0961    6.0091 C   0  0  0  0  0
   17.5389    9.2880    6.0529 C   0  0  0  0  0
   17.6730   10.3372    5.4461 O   0  0  0  0  0
   16.5303    9.1351    6.9328 O   0  0  0  0  0
   20.4705    7.2081    4.8728 N   0  0  0  0  0
   11.2098   -0.2947    0.6347 H   0  0  0  0  0
   10.7535   -0.0142   -1.0429 H   0  0  0  0  0
    9.8576    0.7882    0.2591 H   0  0  0  0  0
   12.8134    1.2694   -0.3993 H   0  0  0  0  0
   10.4099    3.0546   -1.0356 H   0  0  0  0  0
   11.3180    2.0861   -2.2110 H   0  0  0  0  0
   12.1123    3.4212   -1.3663 H   0  0  0  0  0
   10.8904    2.7699    1.4596 H   0  0  0  0  0
   12.5068    3.3158    1.0520 H   0  0  0  0  0
   11.8717    0.6827    2.5249 H   0  0  0  0  0
   14.5670    3.1502    2.2333 H   0  0  0  0  0
   15.7999    1.9766    1.8744 H   0  0  0  0  0
   11.3988    2.6841    3.7253 H   0  0  0  0  0
   13.8640    1.3336    4.6041 H   0  0  0  0  0
   12.1853    0.9122    5.0072 H   0  0  0  0  0
   12.0027    3.2258    6.1173 H   0  0  0  0  0
   12.2432    1.2153    7.4743 H   0  0  0  0  0
   13.1782    2.5079    8.1885 H   0  0  0  0  0
   15.6436    2.3661    8.3356 H   0  0  0  0  0
   17.6542    0.9440    8.2170 H   0  0  0  0  0
   17.5463   -1.2955    7.1583 H   0  0  0  0  0
   15.3969   -2.1332    6.2526 H   0  0  0  0  0
   13.3724   -0.7469    6.3770 H   0  0  0  0  0
   14.9014    3.4869    6.3407 H   0  0  0  0  0
   11.9744    5.4449    5.0413 H   0  0  0  0  0
   12.7045    4.6775    3.6059 H   0  0  0  0  0
   13.0897    7.4719    4.4159 H   0  0  0  0  0
   12.9387    8.2740    1.2783 H   0  0  0  0  0
   12.9471    9.3266    3.5246 H   0  0  0  0  0
   15.9786    9.5712    3.2201 H   0  0  0  0  0
   15.1450    8.5108    4.3757 H   0  0  0  0  0
   14.9822   10.2616    4.5069 H   0  0  0  0  0
   14.6329   11.0302    1.6554 H   0  0  0  0  0
   13.5208   11.5530    2.9133 H   0  0  0  0  0
   12.8796   10.7629    1.4713 H   0  0  0  0  0
   15.4953    7.2439    1.1052 H   0  0  0  0  0
   16.5993    7.3840   -0.8125 H   0  0  0  0  0
   16.9567    8.4461   -3.0908 H   0  0  0  0  0
   15.7518    9.6517   -2.7235 H   0  0  0  0  0
   13.3705    9.1323   -2.8466 H   0  0  0  0  0
   11.6040    7.5788   -3.5724 H   0  0  0  0  0
   12.1669    5.2341   -4.1624 H   0  0  0  0  0
   14.5178    4.4556   -4.0344 H   0  0  0  0  0
   16.3027    5.9944   -3.3036 H   0  0  0  0  0
   17.3853   10.2754   -0.8941 H   0  0  0  0  0
   17.5604    7.3097    1.1888 H   0  0  0  0  0
   20.4197    6.9895    0.1648 H   0  0  0  0  0
   19.0366    6.8633   -0.9321 H   0  0  0  0  0
   19.2087    5.4148    1.4935 H   0  0  0  0  0
   20.0612    8.4257    2.3433 H   0  0  0  0  0
   19.7218    9.1478    4.5857 H   0  0  0  0  0
   19.0710    8.1417    6.9118 H   0  0  0  0  0
   17.8502    7.1799    6.0451 H   0  0  0  0  0
   16.0185    9.9667    6.8549 H   0  0  0  0  0
   20.1076    6.2686    5.0469 H   0  0  0  0  0
   21.0125    7.4534    5.7010 H   0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 59  1  0  0  0
  3 60  1  0  0  0
  3 61  1  0  0  0
  3 62  1  0  0  0
  4  5  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 65  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 66  1  0  0  0
  8 67  1  0  0  0
  9 10  1  0  0  0
  9 68  1  0  0  0
 10 11  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 71  1  0  0  0
 12 13  1  0  0  0
 12 72  1  0  0  0
 12 73  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 74  1  0  0  0
 15 16  2  0  0  0
 15 75  1  0  0  0
 16 17  1  0  0  0
 16 76  1  0  0  0
 17 18  2  0  0  0
 17 77  1  0  0  0
 18 78  1  0  0  0
 19 20  1  0  0  0
 19 79  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 80  1  0  0  0
 22 81  1  0  0  0
 23 24  1  0  0  0
 23 82  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 83  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 84  1  0  0  0
 28 85  1  0  0  0
 28 86  1  0  0  0
 28 87  1  0  0  0
 29 88  1  0  0  0
 29 89  1  0  0  0
 29 90  1  0  0  0
 30 31  1  0  0  0
 30 91  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 41  1  0  0  0
 33 34  1  0  0  0
 33 92  1  0  0  0
 34 35  1  0  0  0
 34 93  1  0  0  0
 34 94  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 95  1  0  0  0
 37 38  2  0  0  0
 37 96  1  0  0  0
 38 39  1  0  0  0
 38 97  1  0  0  0
 39 40  2  0  0  0
 39 98  1  0  0  0
 40 99  1  0  0  0
 41 42  1  0  0  0
 41100  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 47  1  0  0  0
 44 45  1  0  0  0
 44101  1  0  0  0
 45 46  1  0  0  0
 45102  1  0  0  0
 45103  1  0  0  0
 46104  1  0  0  0
 47 48  1  0  0  0
 47105  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 55  1  0  0  0
 50 51  1  0  0  0
 50106  1  0  0  0
 51 52  1  0  0  0
 51107  1  0  0  0
 51108  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54109  1  0  0  0
 55110  1  0  0  0
 55111  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL337970

>  <PubChem CID>
9987740

>  <Formula>
C38H56N8O9

>  <Molecular Weight>
768.913000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NCC(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C38H56N8O9/c1-22(2)15-28(34(40)51)41-19-26(16-24-11-7-5-8-12-24)43-31(48)20-42-38(55)33(23(3)4)46-36(53)29(17-25-13-9-6-10-14-25)44-37(54)30(21-47)45-35(52)27(39)18-32(49)50/h5-14,22-23,26-30,33,41,47H,15-21,39H2,1-4H3,(H2,40,51)(H,42,55)(H,43,48)(H,44,54)(H,45,52)(H,46,53)(H,49,50)/t26-,27-,28-,29-,30-,33-/m0/s1

>  <InChI Key>
OYLGODCMXMYQFD-HLYNNXGTSA-N

