
 CHEMBL1802424

133135  0  0  0  0  0  0  0  0999 V2000
   16.9286    5.2811   -2.6242 C   0  0  0  0  0
   16.5066    5.0828   -1.3119 C   0  0  0  0  0
   15.2399    4.5551   -1.0594 C   0  0  0  0  0
   14.3839    4.2094   -2.1167 C   0  0  0  0  0
   14.8196    4.4105   -3.4328 C   0  0  0  0  0
   16.0845    4.9485   -3.6827 C   0  0  0  0  0
   13.0287    3.5986   -1.8296 C   0  0  0  0  0
   13.0231    2.0618   -1.8161 C   0  0  0  0  0
   13.9392    1.5376   -0.7048 C   0  0  0  0  0
   13.5901    1.4189    0.4691 O   0  0  0  0  0
   15.2108    1.2357   -1.0837 N   0  0  0  0  0
   11.6940    1.5297   -1.5169 N   0  0  0  0  0
   11.3932    0.2176   -1.8446 C   0  0  0  0  0
   12.1091   -0.4643   -2.5765 O   0  0  0  0  0
   10.0317   -0.2772   -1.3034 C   0  0  0  0  0
    8.9588    0.3744   -2.1918 C   0  0  0  0  0
    7.5257    0.2041   -1.6982 C   0  0  0  0  0
    6.5324    0.8700   -2.6483 C   0  0  0  0  0
    6.6785    2.3162   -2.5364 N   0  0  0  0  0
    5.6839    3.0458   -2.1946 C   0  0  0  0  0
    4.4049    2.7323   -1.9257 N   0  0  0  0  0
    5.8681    4.3764   -2.0420 N   0  0  0  0  0
    9.9841   -1.7425   -1.3361 N   0  0  0  0  0
    9.1695   -2.4696   -0.4878 C   0  0  0  0  0
    8.4757   -1.9317    0.3738 O   0  0  0  0  0
    9.1782   -4.0028   -0.6765 C   0  0  0  0  0
    8.6948   -4.4153   -2.0848 C   0  0  0  0  0
    7.2501   -4.0816   -2.3813 C   0  0  0  0  0
    6.2077   -4.8361   -1.8234 C   0  0  0  0  0
    4.8748   -4.5234   -2.1036 C   0  0  0  0  0
    4.5690   -3.4517   -2.9401 C   0  0  0  0  0
    5.5949   -2.7026   -3.5085 C   0  0  0  0  0
    6.9273   -3.0208   -3.2375 C   0  0  0  0  0
   10.5339   -4.5013   -0.3902 N   0  0  0  0  0
   10.7769   -5.8507   -0.1947 C   0  0  0  0  0
    9.8912   -6.6928   -0.3196 O   0  0  0  0  0
   12.2063   -6.2021    0.2863 C   0  0  0  0  0
   12.6147   -7.5740   -0.2860 C   0  0  0  0  0
   13.5853   -8.2126    0.5409 O   0  0  0  0  0
   13.1377   -5.1451   -0.1186 N   0  0  0  0  0
   14.3365   -4.8595    0.4896 C   0  0  0  0  0
   14.6772   -5.3787    1.5485 O   0  0  0  0  0
   15.1316   -3.6826   -0.1594 C   0  0  0  0  0
   16.5824   -3.7011    0.3635 C   0  0  0  0  0
   17.4772   -2.6277   -0.2199 C   0  0  0  0  0
   17.3218   -1.2865    0.1491 C   0  0  0  0  0
   18.1555   -0.3029   -0.3904 C   0  0  0  0  0
   19.1392   -0.6453   -1.3134 C   0  0  0  0  0
   19.3120   -1.9771   -1.6771 C   0  0  0  0  0
   18.4915   -2.9651   -1.1277 C   0  0  0  0  0
   15.0804   -3.7055   -1.6344 N   0  0  0  0  0
   13.9794   -3.2818   -2.3440 C   0  0  0  0  0
   12.9020   -3.0736   -1.7867 O   0  0  0  0  0
   14.0975   -3.3382   -3.8572 C   0  0  0  0  0
   13.0540   -4.2599   -4.2746 N   0  0  0  0  0
   13.1240   -4.9804   -5.4389 C   0  0  0  0  0
   14.0744   -4.9028   -6.2134 O   0  0  0  0  0
   11.9189   -5.8966   -5.6501 C   0  0  0  0  0
   12.2116   -6.8686   -6.6701 N   0  0  0  0  0
   11.2373   -7.5169   -7.3835 C   0  0  0  0  0
   10.0414   -7.2620   -7.2796 O   0  0  0  0  0
   11.7956   -8.5306   -8.4038 C   0  0  0  0  0
   11.8019   -7.8740   -9.7916 C   0  0  0  0  0
   12.2614   -8.8230  -10.9007 C   0  0  0  0  0
   12.1885   -8.1484  -12.2733 C   0  0  0  0  0
   12.7208   -9.0283  -13.4059 C   0  0  0  0  0
   11.9149  -10.2273  -13.5981 N   0  0  0  0  0
   13.1627   -8.9647   -8.0024 N   0  0  0  0  0
   17.9114    5.7016   -2.8214 H   0  0  0  0  0
   17.1619    5.3433   -0.4840 H   0  0  0  0  0
   14.9288    4.4056   -0.0259 H   0  0  0  0  0
   14.1755    4.1601   -4.2730 H   0  0  0  0  0
   16.4120    5.1142   -4.7068 H   0  0  0  0  0
   12.3118    3.9609   -2.5789 H   0  0  0  0  0
   12.6608    3.9879   -0.8700 H   0  0  0  0  0
   13.3571    1.6657   -2.7828 H   0  0  0  0  0
   15.5750    1.4328   -2.0065 H   0  0  0  0  0
   15.8501    0.9427   -0.3627 H   0  0  0  0  0
   11.2546    1.8859   -0.6733 H   0  0  0  0  0
    9.9284    0.0520   -0.2633 H   0  0  0  0  0
    9.0454   -0.0255   -3.2121 H   0  0  0  0  0
    9.1659    1.4501   -2.2710 H   0  0  0  0  0
    7.4223    0.6189   -0.6894 H   0  0  0  0  0
    7.2749   -0.8563   -1.6376 H   0  0  0  0  0
    5.5280    0.5033   -2.4074 H   0  0  0  0  0
    6.7339    0.5730   -3.6806 H   0  0  0  0  0
    4.1080    1.8243   -2.2453 H   0  0  0  0  0
    3.7593    3.4498   -2.2299 H   0  0  0  0  0
    6.8590    4.5909   -2.0814 H   0  0  0  0  0
    5.4752    4.7058   -1.1660 H   0  0  0  0  0
   10.7411   -2.2119   -1.8301 H   0  0  0  0  0
    8.5147   -4.4305    0.0857 H   0  0  0  0  0
    8.8090   -5.4963   -2.2275 H   0  0  0  0  0
    9.3399   -3.9659   -2.8505 H   0  0  0  0  0
    6.4271   -5.6823   -1.1722 H   0  0  0  0  0
    4.0753   -5.1178   -1.6703 H   0  0  0  0  0
    3.5310   -3.2055   -3.1521 H   0  0  0  0  0
    5.3597   -1.8668   -4.1634 H   0  0  0  0  0
    7.7142   -2.4217   -3.6909 H   0  0  0  0  0
   11.1856   -3.8539    0.0458 H   0  0  0  0  0
   12.1932   -6.2369    1.3817 H   0  0  0  0  0
   13.0461   -7.4649   -1.2880 H   0  0  0  0  0
   11.7619   -8.2550   -0.3588 H   0  0  0  0  0
   13.6900   -9.1214    0.2163 H   0  0  0  0  0
   12.8575   -4.5563   -0.8958 H   0  0  0  0  0
   14.6334   -2.7602    0.1648 H   0  0  0  0  0
   17.0285   -4.6859    0.1688 H   0  0  0  0  0
   16.5868   -3.5899    1.4574 H   0  0  0  0  0
   16.5556   -1.0025    0.8701 H   0  0  0  0  0
   18.0485    0.7370   -0.0858 H   0  0  0  0  0
   19.7809    0.1233   -1.7369 H   0  0  0  0  0
   20.0969   -2.2499   -2.3777 H   0  0  0  0  0
   18.6617   -4.0033   -1.4067 H   0  0  0  0  0
   15.9096   -4.0066   -2.1323 H   0  0  0  0  0
   15.0784   -3.6936   -4.1902 H   0  0  0  0  0
   13.8916   -2.3532   -4.2842 H   0  0  0  0  0
   12.1828   -4.2325   -3.7540 H   0  0  0  0  0
   11.0433   -5.3010   -5.9284 H   0  0  0  0  0
   11.7076   -6.4434   -4.7250 H   0  0  0  0  0
   13.1333   -7.2961   -6.6971 H   0  0  0  0  0
   11.1364   -9.4059   -8.3814 H   0  0  0  0  0
   12.4427   -6.9816   -9.7813 H   0  0  0  0  0
   10.7903   -7.5143  -10.0214 H   0  0  0  0  0
   11.6305   -9.7185  -10.8834 H   0  0  0  0  0
   13.2931   -9.1452  -10.7179 H   0  0  0  0  0
   12.7795   -7.2240  -12.2506 H   0  0  0  0  0
   11.1534   -7.8540  -12.4869 H   0  0  0  0  0
   13.7597   -9.3131  -13.2055 H   0  0  0  0  0
   12.7147   -8.4505  -14.3364 H   0  0  0  0  0
   11.9740  -10.8262  -12.7765 H   0  0  0  0  0
   12.2969  -10.7716  -14.3705 H   0  0  0  0  0
   13.8410   -8.3143   -8.4044 H   0  0  0  0  0
   13.3547   -9.8580   -8.4567 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 69  1  0  0  0
  2  3  1  0  0  0
  2 70  1  0  0  0
  3  4  2  0  0  0
  3 71  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 72  1  0  0  0
  6 73  1  0  0  0
  7  8  1  0  0  0
  7 74  1  0  0  0
  7 75  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 76  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 77  1  0  0  0
 11 78  1  0  0  0
 12 13  1  0  0  0
 12 79  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 80  1  0  0  0
 16 17  1  0  0  0
 16 81  1  0  0  0
 16 82  1  0  0  0
 17 18  1  0  0  0
 17 83  1  0  0  0
 17 84  1  0  0  0
 18 19  1  0  0  0
 18 85  1  0  0  0
 18 86  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 87  1  0  0  0
 21 88  1  0  0  0
 22 89  1  0  0  0
 22 90  1  0  0  0
 23 24  1  0  0  0
 23 91  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 92  1  0  0  0
 27 28  1  0  0  0
 27 93  1  0  0  0
 27 94  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 95  1  0  0  0
 30 31  2  0  0  0
 30 96  1  0  0  0
 31 32  1  0  0  0
 31 97  1  0  0  0
 32 33  2  0  0  0
 32 98  1  0  0  0
 33 99  1  0  0  0
 34 35  1  0  0  0
 34100  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37101  1  0  0  0
 38 39  1  0  0  0
 38102  1  0  0  0
 38103  1  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40105  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 51  1  0  0  0
 43 44  1  0  0  0
 43106  1  0  0  0
 44 45  1  0  0  0
 44107  1  0  0  0
 44108  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46109  1  0  0  0
 47 48  2  0  0  0
 47110  1  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 49 50  2  0  0  0
 49112  1  0  0  0
 50113  1  0  0  0
 51 52  1  0  0  0
 51114  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 55  1  0  0  0
 54115  1  0  0  0
 54116  1  0  0  0
 55 56  1  0  0  0
 55117  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 59  1  0  0  0
 58118  1  0  0  0
 58119  1  0  0  0
 59 60  1  0  0  0
 59120  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 68  1  0  0  0
 62 63  1  0  0  0
 62121  1  0  0  0
 63 64  1  0  0  0
 63122  1  0  0  0
 63123  1  0  0  0
 64 65  1  0  0  0
 64124  1  0  0  0
 64125  1  0  0  0
 65 66  1  0  0  0
 65126  1  0  0  0
 65127  1  0  0  0
 66 67  1  0  0  0
 66128  1  0  0  0
 66129  1  0  0  0
 67130  1  0  0  0
 67131  1  0  0  0
 68132  1  0  0  0
 68133  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1802424

>  <PubChem CID>
56679997

>  <Formula>
C46H65N13O9

>  <Molecular Weight>
944.108000

>  <IUPAC Name>
(2S)-2,6-diamino-N-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CCCCN)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C46H65N13O9/c47-21-11-10-19-32(48)41(64)54-26-38(61)53-27-39(62)55-35(24-30-15-6-2-7-16-30)43(66)59-37(28-60)45(68)58-36(25-31-17-8-3-9-18-31)44(67)56-33(20-12-22-52-46(50)51)42(65)57-34(40(49)63)23-29-13-4-1-5-14-29/h1-9,13-18,32-37,60H,10-12,19-28,47-48H2,(H2,49,63)(H,53,61)(H,54,64)(H,55,62)(H,56,67)(H,57,65)(H,58,68)(H,59,66)(H4,50,51,52)/t32-,33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
KWKFNWHICGXYDC-DUGSHLAESA-N

