
 CHEMBL3087928

175178  0  0  0  0  0  0  0  0999 V2000
    4.3953   -4.1930   -1.2839 C   0  0  0  0  0
    4.3273   -3.3034   -2.5252 C   0  0  0  0  0
    2.8625   -3.0651   -2.9072 C   0  0  0  0  0
    5.0266   -1.9451   -2.3225 C   0  0  0  0  0
    6.5286   -1.9810   -1.9945 C   0  0  0  0  0
    7.3409   -2.5194   -3.2011 C   0  0  0  0  0
    7.7948   -1.7914   -4.0792 O   0  0  0  0  0
    7.4254   -3.8984   -3.2517 N   0  0  0  0  0
    8.1835   -4.6163   -4.2773 C   0  0  0  0  0
    9.6620   -4.6662   -3.8735 C   0  0  0  0  0
   10.5651   -5.3550   -4.9061 C   0  0  0  0  0
   12.0279   -5.3624   -4.4401 C   0  0  0  0  0
   12.5252   -4.0067   -4.4036 N   0  0  0  0  0
   13.5925   -3.5212   -3.7216 C   0  0  0  0  0
   14.3739   -3.9529   -2.8116 N   0  0  0  0  0
   14.2521   -5.2836   -2.2625 C   0  0  0  0  0
   13.7929   -2.2444   -4.1374 N   0  0  0  0  0
    7.5886   -6.0399   -4.3349 C   0  0  0  0  0
    7.6233   -6.8044   -3.3699 O   0  0  0  0  0
    6.9510   -6.3748   -5.5124 N   0  0  0  0  0
    6.4901   -7.7546   -5.7376 C   0  0  0  0  0
    5.3211   -7.8061   -6.7347 C   0  0  0  0  0
    4.6742   -9.1534   -7.0093 C   0  0  0  0  0
    5.0205  -10.3416   -6.3509 C   0  0  0  0  0
    4.4099  -11.5541   -6.6880 C   0  0  0  0  0
    3.4281  -11.5960   -7.6731 C   0  0  0  0  0
    3.0498  -10.4230   -8.3182 C   0  0  0  0  0
    3.6673   -9.2132   -7.9891 C   0  0  0  0  0
    7.7199   -8.4973   -6.2851 C   0  0  0  0  0
    8.1821   -8.3212   -7.4086 O   0  0  0  0  0
    8.3805   -9.2721   -5.3709 N   0  0  0  0  0
    6.9615   -0.6203   -1.6632 N   0  0  0  0  0
    7.9763   -0.3990   -0.7673 C   0  0  0  0  0
    8.5777   -1.2908   -0.1787 O   0  0  0  0  0
    8.2261    0.9448   -0.5831 N   0  0  0  0  0
    9.0961    1.3225    0.4567 N   0  0  0  0  0
    9.3117    2.6726    0.6583 C   0  0  0  0  0
    8.6077    3.5425    0.1350 O   0  0  0  0  0
   10.5543    3.0245    1.5022 C   0  0  0  0  0
   11.7971    3.1318    0.5967 C   0  0  0  0  0
   12.1917    1.8186   -0.0342 C   0  0  0  0  0
   11.7000    1.4681   -1.3008 C   0  0  0  0  0
   11.9271    0.1943   -1.8192 C   0  0  0  0  0
   12.6802   -0.7253   -1.0939 C   0  0  0  0  0
   13.2205   -0.3677    0.1396 C   0  0  0  0  0
   12.9722    0.8967    0.6732 C   0  0  0  0  0
   10.2856    4.3257    2.1279 N   0  0  0  0  0
    9.7837    4.4249    3.4085 C   0  0  0  0  0
    9.6069    3.4318    4.1154 O   0  0  0  0  0
    9.2506    5.8142    3.8287 C   0  0  0  0  0
   10.1176    6.9837    3.3302 C   0  0  0  0  0
   11.4758    6.8385    3.7390 O   0  0  0  0  0
    7.8478    5.8738    3.3915 N   0  0  0  0  0
    7.0230    6.9299    3.7042 C   0  0  0  0  0
    7.4314    7.9646    4.2317 O   0  0  0  0  0
    5.5254    6.7308    3.3841 C   0  0  0  0  0
    4.8185    6.1217    4.5935 C   0  0  0  0  0
    5.4161    4.7751    4.8945 C   0  0  0  0  0
    5.4705    3.8693    4.0710 O   0  0  0  0  0
    5.9819    4.6452    6.1251 N   0  0  0  0  0
    4.9934    8.0545    3.0644 N   0  0  0  0  0
    3.7437    8.2465    2.5196 C   0  0  0  0  0
    2.9460    7.3275    2.3533 O   0  0  0  0  0
    3.3947    9.7241    2.2839 C   0  0  0  0  0
    2.4419    9.8845    1.0882 C   0  0  0  0  0
    3.0684    9.4856   -0.2305 C   0  0  0  0  0
    4.1507   10.2043   -0.7575 C   0  0  0  0  0
    4.7376    9.8172   -1.9638 C   0  0  0  0  0
    4.2416    8.7176   -2.6614 C   0  0  0  0  0
    3.1602    8.0021   -2.1520 C   0  0  0  0  0
    2.5781    8.3817   -0.9414 C   0  0  0  0  0
    2.7969   10.2365    3.5172 N   0  0  0  0  0
    2.7872   11.5796    3.8156 C   0  0  0  0  0
    3.4002   12.3981    3.1312 O   0  0  0  0  0
    1.9897   11.9712    5.0848 C   0  0  0  0  0
    2.1626   13.4719    5.3287 C   0  0  0  0  0
    1.5616   13.8683    6.6502 C   0  0  0  0  0
    1.9007   13.3849    7.7229 O   0  0  0  0  0
    0.5739   14.8065    6.5799 N   0  0  0  0  0
    0.5746   11.6222    4.9059 N   0  0  0  0  0
    0.0798   10.3539    5.1295 C   0  0  0  0  0
    0.8106    9.3815    5.2957 O   0  0  0  0  0
   -1.4628   10.2654    5.0327 C   0  0  0  0  0
   -2.0217    9.3743    6.1585 C   0  0  0  0  0
   -3.5066    9.1060    6.0157 C   0  0  0  0  0
   -3.9706    8.1315    5.1201 C   0  0  0  0  0
   -5.3408    7.9185    4.9550 C   0  0  0  0  0
   -6.2498    8.6781    5.6810 C   0  0  0  0  0
   -5.8115    9.6450    6.5791 C   0  0  0  0  0
   -4.4405    9.8550    6.7482 C   0  0  0  0  0
   -7.5779    8.4436    5.4809 O   0  0  0  0  0
   -2.0491   11.6417    5.0194 N   0  0  0  0  0
    5.4255   -4.4500   -1.0239 H   0  0  0  0  0
    3.8644   -5.1355   -1.4571 H   0  0  0  0  0
    3.9388   -3.7021   -0.4182 H   0  0  0  0  0
    4.7946   -3.8365   -3.3605 H   0  0  0  0  0
    2.3491   -2.4575   -2.1540 H   0  0  0  0  0
    2.3220   -4.0122   -3.0052 H   0  0  0  0  0
    2.7951   -2.5417   -3.8670 H   0  0  0  0  0
    4.5105   -1.4056   -1.5159 H   0  0  0  0  0
    4.8801   -1.3394   -3.2279 H   0  0  0  0  0
    6.7230   -2.6170   -1.1249 H   0  0  0  0  0
    7.2010   -4.4287   -2.4157 H   0  0  0  0  0
    8.0625   -4.1026   -5.2372 H   0  0  0  0  0
    9.7664   -5.1817   -2.9092 H   0  0  0  0  0
   10.0150   -3.6405   -3.7086 H   0  0  0  0  0
   10.4778   -4.8481   -5.8746 H   0  0  0  0  0
   10.2420   -6.3924   -5.0510 H   0  0  0  0  0
   12.6350   -5.9544   -5.1336 H   0  0  0  0  0
   12.0652   -5.8434   -3.4610 H   0  0  0  0  0
   12.4270   -3.5329   -5.2956 H   0  0  0  0  0
   15.0509   -5.4388   -1.5297 H   0  0  0  0  0
   14.3724   -6.0530   -3.0309 H   0  0  0  0  0
   13.3067   -5.4154   -1.7279 H   0  0  0  0  0
   12.9378   -1.7028   -4.1180 H   0  0  0  0  0
   14.4857   -1.8090   -3.5337 H   0  0  0  0  0
    7.1764   -5.8360   -6.3421 H   0  0  0  0  0
    6.1846   -8.1869   -4.7778 H   0  0  0  0  0
    5.6521   -7.3930   -7.6976 H   0  0  0  0  0
    4.5308   -7.1384   -6.3646 H   0  0  0  0  0
    5.7744  -10.3672   -5.5705 H   0  0  0  0  0
    4.7075  -12.4690   -6.1814 H   0  0  0  0  0
    2.9598  -12.5406   -7.9364 H   0  0  0  0  0
    2.2790  -10.4497   -9.0840 H   0  0  0  0  0
    3.3601   -8.3104   -8.5138 H   0  0  0  0  0
    8.2402   -9.1184   -4.3771 H   0  0  0  0  0
    9.2575   -9.6824   -5.6643 H   0  0  0  0  0
    6.8776    0.0645   -2.4021 H   0  0  0  0  0
    7.5440    1.6453   -0.8599 H   0  0  0  0  0
    9.7671    0.6089    0.7468 H   0  0  0  0  0
   10.6959    2.2631    2.2777 H   0  0  0  0  0
   12.6465    3.5148    1.1785 H   0  0  0  0  0
   11.6287    3.8764   -0.1935 H   0  0  0  0  0
   11.0855    2.1650   -1.8684 H   0  0  0  0  0
   11.4885   -0.0869   -2.7728 H   0  0  0  0  0
   12.8389   -1.7303   -1.4765 H   0  0  0  0  0
   13.8173   -1.0877    0.6942 H   0  0  0  0  0
   13.3768    1.1471    1.6517 H   0  0  0  0  0
   10.0284    5.0621    1.4815 H   0  0  0  0  0
    9.2593    5.8292    4.9267 H   0  0  0  0  0
    9.7642    7.9330    3.7418 H   0  0  0  0  0
   10.0901    7.0729    2.2395 H   0  0  0  0  0
   11.9279    7.6739    3.5235 H   0  0  0  0  0
    7.4031    4.9794    3.1781 H   0  0  0  0  0
    5.4198    6.0997    2.4936 H   0  0  0  0  0
    3.7494    5.9762    4.4036 H   0  0  0  0  0
    4.8987    6.7836    5.4641 H   0  0  0  0  0
    6.1164    5.4226    6.7581 H   0  0  0  0  0
    6.4674    3.7790    6.3270 H   0  0  0  0  0
    5.5635    8.8578    3.3180 H   0  0  0  0  0
    4.3201   10.2835    2.1003 H   0  0  0  0  0
    2.1144   10.9289    1.0020 H   0  0  0  0  0
    1.5243    9.3054    1.2583 H   0  0  0  0  0
    4.5459   11.0713   -0.2318 H   0  0  0  0  0
    5.5817   10.3752   -2.3603 H   0  0  0  0  0
    4.6972    8.4178   -3.6013 H   0  0  0  0  0
    2.7716    7.1436   -2.6936 H   0  0  0  0  0
    1.7448    7.8008   -0.5502 H   0  0  0  0  0
    2.2039    9.6137    4.0719 H   0  0  0  0  0
    2.3905   11.3931    5.9268 H   0  0  0  0  0
    1.7131   14.0524    4.5138 H   0  0  0  0  0
    3.2246   13.7449    5.3672 H   0  0  0  0  0
    0.3837   15.3469    5.7469 H   0  0  0  0  0
    0.1798   15.1289    7.4552 H   0  0  0  0  0
   -0.1343   12.3386    5.0576 H   0  0  0  0  0
   -1.6845    9.8079    4.0604 H   0  0  0  0  0
   -1.8163    9.8238    7.1391 H   0  0  0  0  0
   -1.4993    8.4082    6.1700 H   0  0  0  0  0
   -3.2700    7.5292    4.5454 H   0  0  0  0  0
   -5.6979    7.1616    4.2620 H   0  0  0  0  0
   -6.5150   10.2417    7.1510 H   0  0  0  0  0
   -4.1030   10.6142    7.4512 H   0  0  0  0  0
   -8.0881    9.0192    6.0737 H   0  0  0  0  0
   -1.9837   11.9878    4.0593 H   0  0  0  0  0
   -3.0557   11.5494    5.1786 H   0  0  0  0  0
  1  2  1  0  0  0
  1 93  1  0  0  0
  1 94  1  0  0  0
  1 95  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 96  1  0  0  0
  3 97  1  0  0  0
  3 98  1  0  0  0
  3 99  1  0  0  0
  4  5  1  0  0  0
  4100  1  0  0  0
  4101  1  0  0  0
  5 32  1  0  0  0
  5  6  1  0  0  0
  5102  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8103  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9104  1  0  0  0
 10 11  1  0  0  0
 10105  1  0  0  0
 10106  1  0  0  0
 11 12  1  0  0  0
 11107  1  0  0  0
 11108  1  0  0  0
 12 13  1  0  0  0
 12109  1  0  0  0
 12110  1  0  0  0
 13 14  1  0  0  0
 13111  1  0  0  0
 14 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16112  1  0  0  0
 16113  1  0  0  0
 16114  1  0  0  0
 17115  1  0  0  0
 17116  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20117  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21118  1  0  0  0
 22 23  1  0  0  0
 22119  1  0  0  0
 22120  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24121  1  0  0  0
 25 26  2  0  0  0
 25122  1  0  0  0
 26 27  1  0  0  0
 26123  1  0  0  0
 27 28  2  0  0  0
 27124  1  0  0  0
 28125  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31126  1  0  0  0
 31127  1  0  0  0
 32 33  1  0  0  0
 32128  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35129  1  0  0  0
 36 37  1  0  0  0
 36130  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
 39131  1  0  0  0
 40 41  1  0  0  0
 40132  1  0  0  0
 40133  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42134  1  0  0  0
 43 44  2  0  0  0
 43135  1  0  0  0
 44 45  1  0  0  0
 44136  1  0  0  0
 45 46  2  0  0  0
 45137  1  0  0  0
 46138  1  0  0  0
 47 48  1  0  0  0
 47139  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
 50140  1  0  0  0
 51 52  1  0  0  0
 51141  1  0  0  0
 51142  1  0  0  0
 52143  1  0  0  0
 53 54  1  0  0  0
 53144  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
 56145  1  0  0  0
 57 58  1  0  0  0
 57146  1  0  0  0
 57147  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60148  1  0  0  0
 60149  1  0  0  0
 61 62  1  0  0  0
 61150  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 72  1  0  0  0
 64 65  1  0  0  0
 64151  1  0  0  0
 65 66  1  0  0  0
 65152  1  0  0  0
 65153  1  0  0  0
 66 67  2  0  0  0
 66 71  1  0  0  0
 67 68  1  0  0  0
 67154  1  0  0  0
 68 69  2  0  0  0
 68155  1  0  0  0
 69 70  1  0  0  0
 69156  1  0  0  0
 70 71  2  0  0  0
 70157  1  0  0  0
 71158  1  0  0  0
 72 73  1  0  0  0
 72159  1  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75 80  1  0  0  0
 75 76  1  0  0  0
 75160  1  0  0  0
 76 77  1  0  0  0
 76161  1  0  0  0
 76162  1  0  0  0
 77 79  1  0  0  0
 77 78  2  0  0  0
 79163  1  0  0  0
 79164  1  0  0  0
 80 81  1  0  0  0
 80165  1  0  0  0
 81 83  1  0  0  0
 81 82  2  0  0  0
 83 92  1  0  0  0
 83 84  1  0  0  0
 83166  1  0  0  0
 84 85  1  0  0  0
 84167  1  0  0  0
 84168  1  0  0  0
 85 86  2  0  0  0
 85 90  1  0  0  0
 86 87  1  0  0  0
 86169  1  0  0  0
 87 88  2  0  0  0
 87170  1  0  0  0
 88 89  1  0  0  0
 88 91  1  0  0  0
 89 90  2  0  0  0
 89171  1  0  0  0
 90172  1  0  0  0
 91173  1  0  0  0
 92174  1  0  0  0
 92175  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3087928

>  <PubChem CID>
72711802

>  <Formula>
C61H83N17O14

>  <Molecular Weight>
1278.440000

>  <IUPAC Name>
(2R)-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]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
16

>  <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=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C61H83N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4-12,14-19,21-24,34,40-48,79-80H,13,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1

>  <InChI Key>
XTCYXPJXUFWIJE-BEYWZTISSA-N

