
 CHEMBL1802375

124127  0  0  0  0  0  0  0  0999 V2000
   14.2113    5.0844   -1.8595 C   0  0  0  0  0
   14.3755    4.0178   -2.7385 C   0  0  0  0  0
   13.3261    3.1217   -2.9603 C   0  0  0  0  0
   12.0936    3.2841   -2.3098 C   0  0  0  0  0
   11.9387    4.3761   -1.4434 C   0  0  0  0  0
   12.9927    5.2628   -1.2111 C   0  0  0  0  0
   10.9559    2.3252   -2.5921 C   0  0  0  0  0
   10.4831    1.4758   -1.3993 C   0  0  0  0  0
    9.7179    2.3048   -0.3569 C   0  0  0  0  0
   10.1523    2.5818    0.7520 O   0  0  0  0  0
    8.4976    2.7984   -0.7474 N   0  0  0  0  0
    9.5170    0.4507   -1.8380 N   0  0  0  0  0
    9.8477   -0.8835   -1.9341 C   0  0  0  0  0
   11.0038   -1.3000   -1.8630 O   0  0  0  0  0
    8.6428   -1.8131   -2.2212 C   0  0  0  0  0
    8.1279   -1.5476   -3.6438 C   0  0  0  0  0
    6.9498   -2.4222   -4.0836 C   0  0  0  0  0
    5.6817   -2.2193   -3.2533 C   0  0  0  0  0
    4.6385   -3.0661   -3.8233 N   0  0  0  0  0
    3.4843   -3.0680   -3.2740 C   0  0  0  0  0
    3.0316   -2.3862   -2.1993 N   0  0  0  0  0
    2.4994   -3.8387   -3.7811 N   0  0  0  0  0
    9.0811   -3.1970   -2.0561 N   0  0  0  0  0
    8.9023   -3.8550   -0.8508 C   0  0  0  0  0
    8.1550   -3.4203    0.0231 O   0  0  0  0  0
    9.5002   -5.2780   -0.7907 C   0  0  0  0  0
    8.5452   -6.2260   -1.5397 C   0  0  0  0  0
    8.9538   -7.6778   -1.4508 C   0  0  0  0  0
    8.5374   -8.4682   -0.3714 C   0  0  0  0  0
    8.9368   -9.8029   -0.2779 C   0  0  0  0  0
    9.7614  -10.3565   -1.2548 C   0  0  0  0  0
   10.1814   -9.5791   -2.3323 C   0  0  0  0  0
    9.7761   -8.2472   -2.4332 C   0  0  0  0  0
   10.8582   -5.3047   -1.3584 N   0  0  0  0  0
   11.9690   -5.3841   -0.5430 C   0  0  0  0  0
   11.8954   -5.4261    0.6842 O   0  0  0  0  0
   13.3312   -5.4453   -1.2630 C   0  0  0  0  0
   13.5935   -4.1359   -2.0222 C   0  0  0  0  0
   14.4722   -4.3518   -3.1280 O   0  0  0  0  0
   14.3538   -5.7431   -0.2475 N   0  0  0  0  0
   15.6827   -5.9517   -0.5199 C   0  0  0  0  0
   16.1735   -5.6928   -1.6191 O   0  0  0  0  0
   16.5397   -6.3433    0.6991 C   0  0  0  0  0
   17.6529   -7.3279    0.3129 C   0  0  0  0  0
   17.1242   -8.6902   -0.0690 C   0  0  0  0  0
   16.8585   -9.6533    0.9152 C   0  0  0  0  0
   16.3476  -10.9034    0.5603 C   0  0  0  0  0
   16.0917  -11.2008   -0.7773 C   0  0  0  0  0
   16.3491  -10.2498   -1.7619 C   0  0  0  0  0
   16.8637   -9.0014   -1.4103 C   0  0  0  0  0
   17.1193   -5.0913    1.1996 N   0  0  0  0  0
   16.9238   -4.6576    2.4898 C   0  0  0  0  0
   16.3128   -5.3120    3.3326 O   0  0  0  0  0
   17.5447   -3.2952    2.8045 C   0  0  0  0  0
   17.2663   -2.9346    4.1805 N   0  0  0  0  0
   17.8991   -1.8849    4.7945 C   0  0  0  0  0
   18.7307   -1.1818    4.2178 O   0  0  0  0  0
   17.5525   -1.6907    6.2690 C   0  0  0  0  0
   18.7817   -1.6339    7.0350 N   0  0  0  0  0
   18.7742   -1.7603    8.4045 C   0  0  0  0  0
   17.7411   -1.8904    9.0537 O   0  0  0  0  0
   20.1004   -1.7931    9.0836 C   0  0  0  0  0
   20.1916   -2.4628   10.3121 C   0  0  0  0  0
   21.4166   -2.5582   10.9739 C   0  0  0  0  0
   22.5551   -1.9769   10.4168 C   0  0  0  0  0
   22.4678   -1.2907    9.2053 C   0  0  0  0  0
   21.2425   -1.1934    8.5401 C   0  0  0  0  0
   15.0297    5.7771   -1.6791 H   0  0  0  0  0
   15.3238    3.8810   -3.2516 H   0  0  0  0  0
   13.4816    2.2974   -3.6529 H   0  0  0  0  0
   11.0000    4.5626   -0.9293 H   0  0  0  0  0
   12.8608    6.0927   -0.5210 H   0  0  0  0  0
   11.2618    1.6437   -3.3975 H   0  0  0  0  0
   10.1258    2.9061   -3.0141 H   0  0  0  0  0
   11.3290    0.9865   -0.9020 H   0  0  0  0  0
    8.3007    2.9767   -1.7225 H   0  0  0  0  0
    8.0717    3.4333   -0.0812 H   0  0  0  0  0
    8.5369    0.6871   -1.7360 H   0  0  0  0  0
    7.8655   -1.5801   -1.4847 H   0  0  0  0  0
    8.9492   -1.6972   -4.3571 H   0  0  0  0  0
    7.8341   -0.4940   -3.7407 H   0  0  0  0  0
    7.2388   -3.4800   -4.0669 H   0  0  0  0  0
    6.7257   -2.1879   -5.1328 H   0  0  0  0  0
    5.3826   -1.1650   -3.2917 H   0  0  0  0  0
    5.8687   -2.4984   -2.2111 H   0  0  0  0  0
    3.7599   -1.9971   -1.6150 H   0  0  0  0  0
    2.3866   -2.9374   -1.6443 H   0  0  0  0  0
    2.7884   -4.2305   -4.6723 H   0  0  0  0  0
    1.6217   -3.3416   -3.8750 H   0  0  0  0  0
    9.9121   -3.4527   -2.5744 H   0  0  0  0  0
    9.5520   -5.5593    0.2680 H   0  0  0  0  0
    8.4696   -5.9396   -2.5972 H   0  0  0  0  0
    7.5276   -6.1187   -1.1391 H   0  0  0  0  0
    7.8989   -8.0515    0.4053 H   0  0  0  0  0
    8.6065  -10.4101    0.5613 H   0  0  0  0  0
   10.0765  -11.3934   -1.1770 H   0  0  0  0  0
   10.8250  -10.0109   -3.0942 H   0  0  0  0  0
   10.1081   -7.6608   -3.2851 H   0  0  0  0  0
   10.9691   -5.3798   -2.3608 H   0  0  0  0  0
   13.3229   -6.2976   -1.9549 H   0  0  0  0  0
   14.0287   -3.3705   -1.3720 H   0  0  0  0  0
   12.6732   -3.7250   -2.4466 H   0  0  0  0  0
   15.2843   -4.7679   -2.7580 H   0  0  0  0  0
   13.9995   -5.9145    0.6922 H   0  0  0  0  0
   15.8963   -6.7887    1.4656 H   0  0  0  0  0
   18.3491   -7.4466    1.1545 H   0  0  0  0  0
   18.2630   -6.9287   -0.5085 H   0  0  0  0  0
   17.0497   -9.4384    1.9648 H   0  0  0  0  0
   16.1486  -11.6466    1.3286 H   0  0  0  0  0
   15.6930  -12.1738   -1.0514 H   0  0  0  0  0
   16.1504  -10.4794   -2.8055 H   0  0  0  0  0
   17.0582   -8.2703   -2.1933 H   0  0  0  0  0
   17.5611   -4.4764    0.5225 H   0  0  0  0  0
   17.1098   -2.5304    2.1551 H   0  0  0  0  0
   18.6276   -3.3385    2.6521 H   0  0  0  0  0
   16.6944   -3.5826    4.7183 H   0  0  0  0  0
   16.9272   -2.5062    6.6451 H   0  0  0  0  0
   17.0158   -0.7448    6.3944 H   0  0  0  0  0
   19.6468   -1.5634    6.5141 H   0  0  0  0  0
   19.3073   -2.9206   10.7514 H   0  0  0  0  0
   21.4817   -3.0869   11.9221 H   0  0  0  0  0
   23.5105   -2.0537   10.9323 H   0  0  0  0  0
   23.3551   -0.8268    8.7825 H   0  0  0  0  0
   21.1991   -0.6286    7.6138 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 68  1  0  0  0
  2  3  1  0  0  0
  2 69  1  0  0  0
  3  4  2  0  0  0
  3 70  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 71  1  0  0  0
  6 72  1  0  0  0
  7  8  1  0  0  0
  7 73  1  0  0  0
  7 74  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 75  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 76  1  0  0  0
 11 77  1  0  0  0
 12 13  1  0  0  0
 12 78  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 79  1  0  0  0
 16 17  1  0  0  0
 16 80  1  0  0  0
 16 81  1  0  0  0
 17 18  1  0  0  0
 17 82  1  0  0  0
 17 83  1  0  0  0
 18 19  1  0  0  0
 18 84  1  0  0  0
 18 85  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 86  1  0  0  0
 21 87  1  0  0  0
 22 88  1  0  0  0
 22 89  1  0  0  0
 23 24  1  0  0  0
 23 90  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 91  1  0  0  0
 27 28  1  0  0  0
 27 92  1  0  0  0
 27 93  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 94  1  0  0  0
 30 31  2  0  0  0
 30 95  1  0  0  0
 31 32  1  0  0  0
 31 96  1  0  0  0
 32 33  2  0  0  0
 32 97  1  0  0  0
 33 98  1  0  0  0
 34 35  1  0  0  0
 34 99  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
 37100  1  0  0  0
 38 39  1  0  0  0
 38101  1  0  0  0
 38102  1  0  0  0
 39103  1  0  0  0
 40 41  1  0  0  0
 40104  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
 43105  1  0  0  0
 44 45  1  0  0  0
 44106  1  0  0  0
 44107  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46108  1  0  0  0
 47 48  2  0  0  0
 47109  1  0  0  0
 48 49  1  0  0  0
 48110  1  0  0  0
 49 50  2  0  0  0
 49111  1  0  0  0
 50112  1  0  0  0
 51 52  1  0  0  0
 51113  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 55  1  0  0  0
 54114  1  0  0  0
 54115  1  0  0  0
 55 56  1  0  0  0
 55116  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 59  1  0  0  0
 58117  1  0  0  0
 58118  1  0  0  0
 59 60  1  0  0  0
 59119  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  2  0  0  0
 62 67  1  0  0  0
 63 64  1  0  0  0
 63120  1  0  0  0
 64 65  2  0  0  0
 64121  1  0  0  0
 65 66  1  0  0  0
 65122  1  0  0  0
 66 67  2  0  0  0
 66123  1  0  0  0
 67124  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1802375

>  <PubChem CID>
56683331

>  <Formula>
C47H57N11O9

>  <Molecular Weight>
920.041000

>  <IUPAC Name>
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]benzamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <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)C4=CC=CC=C4

>  <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)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C47H57N11O9/c48-41(62)35(24-30-14-5-1-6-15-30)56-43(64)34(22-13-23-51-47(49)50)55-45(66)37(26-32-18-9-3-10-19-32)57-46(67)38(29-59)58-44(65)36(25-31-16-7-2-8-17-31)54-40(61)28-52-39(60)27-53-42(63)33-20-11-4-12-21-33/h1-12,14-21,34-38,59H,13,22-29H2,(H2,48,62)(H,52,60)(H,53,63)(H,54,61)(H,55,66)(H,56,64)(H,57,67)(H,58,65)(H4,49,50,51)/t34-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
LSRUOTXCAFYCOJ-LQWITFIISA-N

