
 CHEMBL263778

142145  0  0  0  0  0  0  0  0999 V2000
   13.3797    0.4789   -9.0992 C   0  0  0  0  0
   12.7349    1.6640   -8.3715 C   0  0  0  0  0
   11.2258    1.6174   -8.5957 C   0  0  0  0  0
   13.1463    1.6456   -6.8809 C   0  0  0  0  0
   12.8026    2.9193   -6.0731 C   0  0  0  0  0
   11.3992    2.8512   -5.4314 C   0  0  0  0  0
   10.9732    4.1343   -4.8897 N   0  0  0  0  0
   10.2246    5.0949   -5.5110 C   0  0  0  0  0
    9.6976    5.9871   -4.8566 O   0  0  0  0  0
   10.0943    5.0348   -7.0086 C   0  0  0  0  0
   13.8161    3.0931   -5.0114 N   0  0  0  0  0
   14.8653    3.9575   -4.8702 C   0  0  0  0  0
   15.6984    3.6944   -3.9994 O   0  0  0  0  0
   15.0062    5.2269   -5.7363 C   0  0  0  0  0
   15.3048    4.8722   -7.2035 C   0  0  0  0  0
   15.0726    5.9738   -8.1813 C   0  0  0  0  0
   15.9380    6.7259   -8.9479 C   0  0  0  0  0
   15.2469    7.6011   -9.7458 N   0  0  0  0  0
   13.9811    7.4107   -9.4645 C   0  0  0  0  0
   13.8240    6.4337   -8.5263 N   0  0  0  0  0
   13.8026    6.0454   -5.5079 N   0  0  0  0  0
   13.7480    7.1001   -4.6300 C   0  0  0  0  0
   12.7323    7.2132   -3.9426 O   0  0  0  0  0
   14.9543    8.0223   -4.4163 C   0  0  0  0  0
   15.6705    8.3548   -5.6303 N   0  0  0  0  0
   16.7773    9.1326   -5.7828 C   0  0  0  0  0
   17.3515    9.0794   -6.8759 O   0  0  0  0  0
   17.1834   10.2154   -4.7514 C   0  0  0  0  0
   16.6039   11.5873   -5.1959 C   0  0  0  0  0
   15.0819   11.6963   -5.0624 C   0  0  0  0  0
   17.2780   12.7458   -4.4517 C   0  0  0  0  0
   16.9337    9.9417   -3.3399 N   0  0  0  0  0
   17.7439    9.0897   -2.6222 C   0  0  0  0  0
   18.4868    8.2830   -3.1717 O   0  0  0  0  0
   17.5493    9.1515   -1.0851 C   0  0  0  0  0
   18.6566    8.3939   -0.3652 C   0  0  0  0  0
   17.5334   10.5415   -0.5964 N   0  0  0  0  0
   16.3089   11.1594   -0.4468 C   0  0  0  0  0
   15.5629   11.3199   -1.4090 O   0  0  0  0  0
   15.8909   11.4463    1.0060 C   0  0  0  0  0
   14.9865   10.3014    1.4915 C   0  0  0  0  0
   13.8375   10.8199    2.3004 C   0  0  0  0  0
   13.6405   10.6615    3.6565 C   0  0  0  0  0
   12.4844   11.3087    4.0017 N   0  0  0  0  0
   11.9183   11.8971    2.8945 C   0  0  0  0  0
   10.7539   12.6651    2.7762 C   0  0  0  0  0
   10.4158   13.1404    1.5055 C   0  0  0  0  0
   11.2077   12.8502    0.3975 C   0  0  0  0  0
   12.3655   12.0759    0.5322 C   0  0  0  0  0
   12.7346   11.5934    1.8061 C   0  0  0  0  0
   17.0921   11.6110    1.8375 N   0  0  0  0  0
   17.8745   12.7208    1.9749 C   0  0  0  0  0
   19.0692   12.5445    2.2272 O   0  0  0  0  0
   17.3107   14.1521    1.8573 C   0  0  0  0  0
   16.8267   14.5027    0.4430 C   0  0  0  0  0
   16.8940   15.9677    0.1823 C   0  0  0  0  0
   17.8673   16.7518   -0.3973 C   0  0  0  0  0
   17.4884   18.0655   -0.4112 N   0  0  0  0  0
   16.2982   18.0927    0.1431 C   0  0  0  0  0
   15.8875   16.8441    0.5124 N   0  0  0  0  0
   16.2883   14.3281    2.8903 N   0  0  0  0  0
   16.4912   14.7183    4.1851 C   0  0  0  0  0
   15.7210   14.2611    5.0342 O   0  0  0  0  0
   17.6018   15.7198    4.6001 C   0  0  0  0  0
   19.0308   15.1739    4.5587 C   0  0  0  0  0
   19.9619   15.9969    5.4533 C   0  0  0  0  0
   21.3813   15.5007    5.3521 C   0  0  0  0  0
   21.8784   14.7171    6.1548 O   0  0  0  0  0
   22.0831   15.9522    4.2762 N   0  0  0  0  0
   17.4608   16.9497    3.8170 N   0  0  0  0  0
   16.6971   18.0279    4.1709 C   0  0  0  0  0
   16.2737   18.7852    3.3009 O   0  0  0  0  0
   16.4071   18.2532    5.6294 C   0  0  0  0  0
   14.4703    0.5098   -9.0082 H   0  0  0  0  0
   13.1377    0.4999  -10.1676 H   0  0  0  0  0
   13.0291   -0.4757   -8.6917 H   0  0  0  0  0
   13.1206    2.5817   -8.8329 H   0  0  0  0  0
   10.7586    0.8127   -8.0186 H   0  0  0  0  0
   10.9887    1.4538   -9.6528 H   0  0  0  0  0
   10.7612    2.5638   -8.3173 H   0  0  0  0  0
   14.2370    1.5089   -6.8532 H   0  0  0  0  0
   12.7262    0.7613   -6.3842 H   0  0  0  0  0
   12.8458    3.7834   -6.7356 H   0  0  0  0  0
   11.3995    2.1432   -4.5945 H   0  0  0  0  0
   10.6401    2.5140   -6.1371 H   0  0  0  0  0
   11.0027    4.2623   -3.8804 H   0  0  0  0  0
    9.4693    4.1896   -7.2980 H   0  0  0  0  0
   11.0767    4.9670   -7.4767 H   0  0  0  0  0
    9.6203    5.9560   -7.3658 H   0  0  0  0  0
   13.8931    2.3334   -4.3412 H   0  0  0  0  0
   15.8709    5.7662   -5.3353 H   0  0  0  0  0
   14.7470    3.9979   -7.5442 H   0  0  0  0  0
   16.3556    4.5561   -7.2644 H   0  0  0  0  0
   17.0208    6.6890   -8.9699 H   0  0  0  0  0
   13.1472    7.9442   -9.9006 H   0  0  0  0  0
   12.9416    6.1363   -8.1372 H   0  0  0  0  0
   12.9420    5.5177   -5.4008 H   0  0  0  0  0
   15.6400    7.5303   -3.7209 H   0  0  0  0  0
   14.5905    8.9514   -3.9691 H   0  0  0  0  0
   15.4884    7.8012   -6.4580 H   0  0  0  0  0
   18.2782   10.2723   -4.8431 H   0  0  0  0  0
   16.8369   11.7186   -6.2616 H   0  0  0  0  0
   14.7500   11.5939   -4.0255 H   0  0  0  0  0
   14.5736   10.9351   -5.6613 H   0  0  0  0  0
   14.7360   12.6717   -5.4224 H   0  0  0  0  0
   17.0495   12.7319   -3.3814 H   0  0  0  0  0
   16.9397   13.7080   -4.8511 H   0  0  0  0  0
   18.3658   12.7029   -4.5687 H   0  0  0  0  0
   16.2768   10.5367   -2.8344 H   0  0  0  0  0
   16.5811    8.6878   -0.8595 H   0  0  0  0  0
   19.6411    8.8149   -0.6008 H   0  0  0  0  0
   18.6656    7.3378   -0.6531 H   0  0  0  0  0
   18.5246    8.4506    0.7211 H   0  0  0  0  0
   18.1219   11.0916   -1.2146 H   0  0  0  0  0
   15.3462   12.3875    0.9994 H   0  0  0  0  0
   15.5607    9.5735    2.0791 H   0  0  0  0  0
   14.5658    9.7445    0.6437 H   0  0  0  0  0
   14.2249   10.1478    4.4095 H   0  0  0  0  0
   12.1007   11.3591    4.9360 H   0  0  0  0  0
   10.1296   12.8870    3.6358 H   0  0  0  0  0
    9.5166   13.7394    1.3805 H   0  0  0  0  0
   10.9211   13.2219   -0.5837 H   0  0  0  0  0
   12.9643   11.8505   -0.3461 H   0  0  0  0  0
   17.6651   10.7761    1.9150 H   0  0  0  0  0
   18.1471   14.8124    2.0830 H   0  0  0  0  0
   15.7951   14.1850    0.2690 H   0  0  0  0  0
   17.4502   13.9898   -0.3003 H   0  0  0  0  0
   18.8237   16.4446   -0.8007 H   0  0  0  0  0
   15.6942   18.9749    0.3172 H   0  0  0  0  0
   15.0118   16.6267    0.9704 H   0  0  0  0  0
   15.5211   13.6619    2.8651 H   0  0  0  0  0
   17.3732   15.9502    5.6467 H   0  0  0  0  0
   19.4402   15.1828    3.5453 H   0  0  0  0  0
   19.0417   14.1284    4.8914 H   0  0  0  0  0
   19.6503   15.9372    6.5021 H   0  0  0  0  0
   19.9405   17.0564    5.1717 H   0  0  0  0  0
   21.7453   16.6810    3.6620 H   0  0  0  0  0
   23.0486   15.6601    4.1905 H   0  0  0  0  0
   17.5745   16.8894    2.8105 H   0  0  0  0  0
   17.3171   18.1338    6.2241 H   0  0  0  0  0
   15.6352   17.5578    5.9676 H   0  0  0  0  0
   16.0492   19.2775    5.7717 H   0  0  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 77  1  0  0  0
  3 78  1  0  0  0
  3 79  1  0  0  0
  3 80  1  0  0  0
  4  5  1  0  0  0
  4 81  1  0  0  0
  4 82  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 83  1  0  0  0
  6  7  1  0  0  0
  6 84  1  0  0  0
  6 85  1  0  0  0
  7  8  1  0  0  0
  7 86  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 87  1  0  0  0
 10 88  1  0  0  0
 10 89  1  0  0  0
 11 12  1  0  0  0
 11 90  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 14 91  1  0  0  0
 15 16  1  0  0  0
 15 92  1  0  0  0
 15 93  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 94  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 95  1  0  0  0
 20 96  1  0  0  0
 21 22  1  0  0  0
 21 97  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 98  1  0  0  0
 24 99  1  0  0  0
 25 26  1  0  0  0
 25100  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28101  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29102  1  0  0  0
 30103  1  0  0  0
 30104  1  0  0  0
 30105  1  0  0  0
 31106  1  0  0  0
 31107  1  0  0  0
 31108  1  0  0  0
 32 33  1  0  0  0
 32109  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35110  1  0  0  0
 36111  1  0  0  0
 36112  1  0  0  0
 36113  1  0  0  0
 37 38  1  0  0  0
 37114  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 51  1  0  0  0
 40 41  1  0  0  0
 40115  1  0  0  0
 41 42  1  0  0  0
 41116  1  0  0  0
 41117  1  0  0  0
 42 50  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43118  1  0  0  0
 44 45  1  0  0  0
 44119  1  0  0  0
 45 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46120  1  0  0  0
 47 48  2  0  0  0
 47121  1  0  0  0
 48 49  1  0  0  0
 48122  1  0  0  0
 49 50  2  0  0  0
 49123  1  0  0  0
 51 52  1  0  0  0
 51124  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 61  1  0  0  0
 54 55  1  0  0  0
 54125  1  0  0  0
 55 56  1  0  0  0
 55126  1  0  0  0
 55127  1  0  0  0
 56 57  2  0  0  0
 56 60  1  0  0  0
 57 58  1  0  0  0
 57128  1  0  0  0
 58 59  2  0  0  0
 59 60  1  0  0  0
 59129  1  0  0  0
 60130  1  0  0  0
 61 62  1  0  0  0
 61131  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 70  1  0  0  0
 64 65  1  0  0  0
 64132  1  0  0  0
 65 66  1  0  0  0
 65133  1  0  0  0
 65134  1  0  0  0
 66 67  1  0  0  0
 66135  1  0  0  0
 66136  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69137  1  0  0  0
 69138  1  0  0  0
 70 71  1  0  0  0
 70139  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73140  1  0  0  0
 73141  1  0  0  0
 73142  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263778

>  <PubChem CID>
44361728

>  <Formula>
C48H69N15O10

>  <Molecular Weight>
1016.175000

>  <IUPAC Name>
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-acetamido-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(CNC(=O)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCC(=O)N)NC(=O)C

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CNC(=O)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCC(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C48H69N15O10/c1-25(2)14-33(21-52-28(6)64)59-46(71)38(16-31-19-50-23-55-31)60-41(67)22-54-48(73)42(26(3)4)63-43(68)27(5)57-45(70)37(15-30-18-53-35-11-9-8-10-34(30)35)61-47(72)39(17-32-20-51-24-56-32)62-44(69)36(58-29(7)65)12-13-40(49)66/h8-11,18-20,23-27,33,36-39,42,53H,12-17,21-22H2,1-7H3,(H2,49,66)(H,50,55)(H,51,56)(H,52,64)(H,54,73)(H,57,70)(H,58,65)(H,59,71)(H,60,67)(H,61,72)(H,62,69)(H,63,68)/t27-,33-,36-,37-,38-,39-,42-/m0/s1

>  <InChI Key>
YDLFAMOJBPMSHU-AALPTVDNSA-N

