
 CHEMBL3085805

168171  0  0  0  0  0  0  0  0999 V2000
    4.0569    6.5335    2.7366 C   0  0  0  0  0
    4.4160    5.8988    1.3897 C   0  0  0  0  0
    3.6130    4.6092    1.2046 C   0  0  0  0  0
    4.1655    6.9133    0.2514 C   0  0  0  0  0
    4.6332    6.4242   -1.1358 C   0  0  0  0  0
    3.4435    6.0683   -2.0445 C   0  0  0  0  0
    3.1530    4.8749   -2.2066 O   0  0  0  0  0
    2.5926    6.9482   -2.6222 N   0  0  0  0  0
    2.5057    8.4047   -2.8082 C   0  0  0  0  0
    2.5907    9.2333   -1.5214 C   0  0  0  0  0
    2.1389   10.6809   -1.7550 C   0  0  0  0  0
    2.2235   11.5119   -0.4740 C   0  0  0  0  0
    1.7822   12.8737   -0.7185 N   0  0  0  0  0
    0.5126   13.2416   -1.0413 C   0  0  0  0  0
   -0.6527   12.8004   -0.7640 N   0  0  0  0  0
   -0.8368   11.6895    0.1446 C   0  0  0  0  0
    0.5712   14.3520   -1.8202 N   0  0  0  0  0
    3.5291    8.8551   -3.8654 C   0  0  0  0  0
    4.6797    9.1573   -3.5337 O   0  0  0  0  0
    3.2474    8.8562   -5.1965 N   0  0  0  0  0
    1.9807    8.6752   -5.9242 C   0  0  0  0  0
    1.3249    7.3021   -5.7319 C   0  0  0  0  0
    0.3876    6.9556   -6.8664 C   0  0  0  0  0
    0.8653    6.3133   -8.0163 C   0  0  0  0  0
   -0.0008    6.0200   -9.0709 C   0  0  0  0  0
   -1.3481    6.3672   -8.9871 C   0  0  0  0  0
   -1.8327    7.0062   -7.8484 C   0  0  0  0  0
   -0.9694    7.2994   -6.7927 C   0  0  0  0  0
    1.0553    9.8576   -5.5849 C   0  0  0  0  0
    0.0798    9.7747   -4.8459 O   0  0  0  0  0
    1.4435   11.0700   -6.0810 N   0  0  0  0  0
    5.5895    7.3363   -1.7613 N   0  0  0  0  0
    6.8616    7.5145   -1.3234 C   0  0  0  0  0
    7.3852    8.6232   -1.2759 O   0  0  0  0  0
    7.5732    6.4058   -0.9462 N   0  0  0  0  0
    7.5800    5.2993   -1.8301 N   0  0  0  0  0
    8.7206    4.6057   -2.1812 C   0  0  0  0  0
    8.6446    3.7471   -3.0613 O   0  0  0  0  0
   10.0152    4.8252   -1.3529 C   0  0  0  0  0
   11.2062    4.1164   -2.0419 C   0  0  0  0  0
   12.4957    4.1768   -1.2543 C   0  0  0  0  0
   12.7825    3.2085   -0.2832 C   0  0  0  0  0
   13.9522    3.2926    0.4753 C   0  0  0  0  0
   14.8486    4.3390    0.2668 C   0  0  0  0  0
   14.5830    5.2963   -0.7089 C   0  0  0  0  0
   13.4166    5.2126   -1.4701 C   0  0  0  0  0
   10.2614    6.2732   -1.2131 N   0  0  0  0  0
   10.9352    6.9787   -0.2736 C   0  0  0  0  0
   11.4924    7.9940   -0.7159 O   0  0  0  0  0
   10.8443    6.7575    1.2620 C   0  0  0  0  0
   10.6174    5.3704    1.8370 C   0  0  0  0  0
   10.5579    5.4487    3.2659 O   0  0  0  0  0
   12.0942    7.3202    1.8093 N   0  0  0  0  0
   12.3338    8.6486    2.0382 C   0  0  0  0  0
   13.4571    9.0744    1.7575 O   0  0  0  0  0
   11.3109    9.5499    2.7639 C   0  0  0  0  0
   10.0156    9.7956    1.9975 C   0  0  0  0  0
    9.7193   11.2715    1.9684 C   0  0  0  0  0
    9.0433   11.8310    2.8216 O   0  0  0  0  0
   10.3233   11.9715    0.9679 N   0  0  0  0  0
   11.1012    8.9450    4.0865 N   0  0  0  0  0
   11.8901    9.0636    5.1994 C   0  0  0  0  0
   11.8687    8.1198    5.9968 O   0  0  0  0  0
   12.7808   10.3013    5.4834 C   0  0  0  0  0
   13.9773   10.3681    4.5261 C   0  0  0  0  0
   15.1320   11.1700    5.0379 C   0  0  0  0  0
   15.3697   12.5067    4.7833 C   0  0  0  0  0
   16.5666   12.8461    5.3534 N   0  0  0  0  0
   17.1267   11.7504    5.9677 C   0  0  0  0  0
   18.3473   11.6233    6.6402 C   0  0  0  0  0
   18.6617   10.3731    7.1797 C   0  0  0  0  0
   17.7879    9.2961    7.0515 C   0  0  0  0  0
   16.5752    9.4384    6.3666 C   0  0  0  0  0
   16.2364   10.6886    5.8095 C   0  0  0  0  0
   11.9453   11.5072    5.4667 N   0  0  0  0  0
   11.2335   12.0991    6.4641 C   0  0  0  0  0
   10.4157   12.9617    6.1286 O   0  0  0  0  0
   11.4763   11.8214    7.9610 C   0  0  0  0  0
   11.3116   10.3685    8.3880 C   0  0  0  0  0
   10.7602   10.3199    9.7924 C   0  0  0  0  0
   11.4642   10.1591   10.7825 O   0  0  0  0  0
    9.4234   10.5433    9.9176 N   0  0  0  0  0
   12.7507   12.4136    8.3568 N   0  0  0  0  0
   12.9945   13.6318    8.9238 C   0  0  0  0  0
   14.1631   14.0345    8.9001 O   0  0  0  0  0
   11.9131   14.4427    9.6863 C   0  0  0  0  0
   10.6638   14.8439    8.9139 C   0  0  0  0  0
   11.5710   13.7770   10.9583 N   0  0  0  0  0
    4.6541    7.4338    2.9150 H   0  0  0  0  0
    4.2506    5.8374    3.5598 H   0  0  0  0  0
    2.9988    6.8151    2.7737 H   0  0  0  0  0
    5.4831    5.6448    1.4120 H   0  0  0  0  0
    2.5437    4.8199    1.0946 H   0  0  0  0  0
    3.7389    3.9451    2.0664 H   0  0  0  0  0
    3.9429    4.0552    0.3212 H   0  0  0  0  0
    4.6778    7.8486    0.5111 H   0  0  0  0  0
    3.0934    7.1366    0.2383 H   0  0  0  0  0
    5.1696    5.4809   -0.9950 H   0  0  0  0  0
    1.8748    6.4227   -3.1084 H   0  0  0  0  0
    1.5021    8.5629   -3.2041 H   0  0  0  0  0
    3.6076    9.2469   -1.1214 H   0  0  0  0  0
    1.9418    8.7866   -0.7590 H   0  0  0  0  0
    1.1113   10.6817   -2.1373 H   0  0  0  0  0
    2.7587   11.1502   -2.5289 H   0  0  0  0  0
    3.2678   11.5520   -0.1417 H   0  0  0  0  0
    1.6689   11.0467    0.3439 H   0  0  0  0  0
    2.4494   13.3645   -1.3045 H   0  0  0  0  0
   -1.8950   11.6290    0.4196 H   0  0  0  0  0
   -0.2794   11.8243    1.0767 H   0  0  0  0  0
   -0.5737   10.7374   -0.3246 H   0  0  0  0  0
    1.0867   15.0967   -1.3665 H   0  0  0  0  0
   -0.3828   14.6663   -1.9823 H   0  0  0  0  0
    4.0430    9.1601   -5.7459 H   0  0  0  0  0
    2.2573    8.7847   -6.9818 H   0  0  0  0  0
    0.7596    7.2453   -4.7966 H   0  0  0  0  0
    2.0957    6.5230   -5.6664 H   0  0  0  0  0
    1.9124    6.0306   -8.0985 H   0  0  0  0  0
    0.3739    5.5168   -9.9585 H   0  0  0  0  0
   -2.0224    6.1369   -9.8078 H   0  0  0  0  0
   -2.8831    7.2768   -7.7793 H   0  0  0  0  0
   -1.3675    7.8008   -5.9111 H   0  0  0  0  0
    2.2252   11.1936   -6.7088 H   0  0  0  0  0
    0.8661   11.8735   -5.8631 H   0  0  0  0  0
    5.2271    8.2024   -2.1558 H   0  0  0  0  0
    8.5089    6.7192   -0.6992 H   0  0  0  0  0
    6.7729    5.1846   -2.4408 H   0  0  0  0  0
    9.8464    4.3739   -0.3783 H   0  0  0  0  0
   11.3750    4.5494   -3.0376 H   0  0  0  0  0
   10.9625    3.0610   -2.2221 H   0  0  0  0  0
   12.0983    2.3809   -0.1064 H   0  0  0  0  0
   14.1683    2.5373    1.2275 H   0  0  0  0  0
   15.7620    4.4007    0.8538 H   0  0  0  0  0
   15.2880    6.1069   -0.8828 H   0  0  0  0  0
   13.2325    5.9715   -2.2291 H   0  0  0  0  0
   10.4102    6.7268   -2.1136 H   0  0  0  0  0
   10.0089    7.3678    1.6047 H   0  0  0  0  0
   11.4039    4.6659    1.5697 H   0  0  0  0  0
    9.6515    4.9708    1.5229 H   0  0  0  0  0
   11.4467    5.7121    3.5747 H   0  0  0  0  0
   12.9254    6.9221    1.3775 H   0  0  0  0  0
   11.8100   10.5074    2.9102 H   0  0  0  0  0
    9.1553    9.2904    2.4513 H   0  0  0  0  0
   10.0821    9.4688    0.9556 H   0  0  0  0  0
   10.7027   11.5247    0.1420 H   0  0  0  0  0
   10.0882   12.9546    0.8963 H   0  0  0  0  0
   10.6187    8.0503    4.0903 H   0  0  0  0  0
   13.1673   10.1767    6.4975 H   0  0  0  0  0
   13.6921   10.8165    3.5707 H   0  0  0  0  0
   14.3319    9.3535    4.3060 H   0  0  0  0  0
   14.8011   13.2390    4.2256 H   0  0  0  0  0
   16.9926   13.7610    5.3148 H   0  0  0  0  0
   19.0294   12.4609    6.7414 H   0  0  0  0  0
   19.6024   10.2419    7.7091 H   0  0  0  0  0
   18.0502    8.3342    7.4841 H   0  0  0  0  0
   15.9086    8.5873    6.2664 H   0  0  0  0  0
   11.6250   11.8412    4.5643 H   0  0  0  0  0
   10.6885   12.3771    8.4617 H   0  0  0  0  0
   12.2536    9.8118    8.3834 H   0  0  0  0  0
   10.6053    9.8426    7.7356 H   0  0  0  0  0
    8.8017   10.7316    9.1437 H   0  0  0  0  0
    9.0385   10.5589   10.8556 H   0  0  0  0  0
   13.5882   12.0512    7.9115 H   0  0  0  0  0
   12.4090   15.3869    9.9502 H   0  0  0  0  0
    9.8596   14.1047    8.9788 H   0  0  0  0  0
   10.8866   15.0214    7.8581 H   0  0  0  0  0
   10.2441   15.7672    9.3298 H   0  0  0  0  0
   12.4111   13.7712   11.5416 H   0  0  0  0  0
   11.3811   12.7875   10.7914 H   0  0  0  0  0
  1  2  1  0  0  0
  1 89  1  0  0  0
  1 90  1  0  0  0
  1 91  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 92  1  0  0  0
  3 93  1  0  0  0
  3 94  1  0  0  0
  3 95  1  0  0  0
  4  5  1  0  0  0
  4 96  1  0  0  0
  4 97  1  0  0  0
  5 32  1  0  0  0
  5  6  1  0  0  0
  5 98  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 99  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9100  1  0  0  0
 10 11  1  0  0  0
 10101  1  0  0  0
 10102  1  0  0  0
 11 12  1  0  0  0
 11103  1  0  0  0
 11104  1  0  0  0
 12 13  1  0  0  0
 12105  1  0  0  0
 12106  1  0  0  0
 13 14  1  0  0  0
 13107  1  0  0  0
 14 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16108  1  0  0  0
 16109  1  0  0  0
 16110  1  0  0  0
 17111  1  0  0  0
 17112  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20113  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21114  1  0  0  0
 22 23  1  0  0  0
 22115  1  0  0  0
 22116  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24117  1  0  0  0
 25 26  2  0  0  0
 25118  1  0  0  0
 26 27  1  0  0  0
 26119  1  0  0  0
 27 28  2  0  0  0
 27120  1  0  0  0
 28121  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31122  1  0  0  0
 31123  1  0  0  0
 32 33  1  0  0  0
 32124  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35125  1  0  0  0
 36 37  1  0  0  0
 36126  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39127  1  0  0  0
 40 41  1  0  0  0
 40128  1  0  0  0
 40129  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42130  1  0  0  0
 43 44  2  0  0  0
 43131  1  0  0  0
 44 45  1  0  0  0
 44132  1  0  0  0
 45 46  2  0  0  0
 45133  1  0  0  0
 46134  1  0  0  0
 47 48  1  0  0  0
 47135  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 53  1  0  0  0
 50 51  1  0  0  0
 50136  1  0  0  0
 51 52  1  0  0  0
 51137  1  0  0  0
 51138  1  0  0  0
 52139  1  0  0  0
 53 54  1  0  0  0
 53140  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 61  1  0  0  0
 56 57  1  0  0  0
 56141  1  0  0  0
 57 58  1  0  0  0
 57142  1  0  0  0
 57143  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60144  1  0  0  0
 60145  1  0  0  0
 61 62  1  0  0  0
 61146  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 75  1  0  0  0
 64 65  1  0  0  0
 64147  1  0  0  0
 65 66  1  0  0  0
 65148  1  0  0  0
 65149  1  0  0  0
 66 74  1  0  0  0
 66 67  2  0  0  0
 67 68  1  0  0  0
 67150  1  0  0  0
 68 69  1  0  0  0
 68151  1  0  0  0
 69 74  1  0  0  0
 69 70  2  0  0  0
 70 71  1  0  0  0
 70152  1  0  0  0
 71 72  2  0  0  0
 71153  1  0  0  0
 72 73  1  0  0  0
 72154  1  0  0  0
 73 74  2  0  0  0
 73155  1  0  0  0
 75 76  1  0  0  0
 75156  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78 83  1  0  0  0
 78 79  1  0  0  0
 78157  1  0  0  0
 79 80  1  0  0  0
 79158  1  0  0  0
 79159  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82160  1  0  0  0
 82161  1  0  0  0
 83 84  1  0  0  0
 83162  1  0  0  0
 84 86  1  0  0  0
 84 85  2  0  0  0
 86 88  1  0  0  0
 86 87  1  0  0  0
 86163  1  0  0  0
 87164  1  0  0  0
 87165  1  0  0  0
 87166  1  0  0  0
 88167  1  0  0  0
 88168  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3085805

>  <PubChem CID>
72712231

>  <Formula>
C57H80N18O13

>  <Molecular Weight>
1225.380000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-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-[[(2R)-2-aminopropanoyl]amino]butanediamide

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=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(C)N

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

>  <InChI Std. ID>
InChI=1S/C57H80N18O13/c1-30(2)22-39(50(82)66-37(20-13-21-64-56(62)63-4)49(81)67-38(47(61)79)23-32-14-7-5-8-15-32)73-57(88)75-74-55(87)40(24-33-16-9-6-10-17-33)69-54(86)44(29-76)72-53(85)43(27-46(60)78)71-51(83)41(25-34-28-65-36-19-12-11-18-35(34)36)70-52(84)42(26-45(59)77)68-48(80)31(3)58/h5-12,14-19,28,30-31,37-44,65,76H,13,20-27,29,58H2,1-4H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,66,82)(H,67,81)(H,68,80)(H,69,86)(H,70,84)(H,71,83)(H,72,85)(H,74,87)(H3,62,63,64)(H2,73,75,88)/t31-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1

>  <InChI Key>
KEQGMZSOWIMVMX-KNMMNBRNSA-N

