
 CHEMBL2369377

127130  0  0  0  0  0  0  0  0999 V2000
    5.7054   10.0980   -3.9080 C   0  0  0  0  0
    5.3500    9.1801   -5.0700 C   0  0  0  0  0
    6.5213    9.0796   -6.0456 C   0  0  0  0  0
    6.2348    8.1412   -7.2215 C   0  0  0  0  0
    7.3699    8.0464   -8.2755 C   0  0  0  0  0
    7.5700    9.3802   -9.0361 C   0  0  0  0  0
    8.4692    9.3312  -10.2927 C   0  0  0  0  0
    8.2700   10.6097  -11.1154 C   0  0  0  0  0
    9.9580    9.2140   -9.9785 C   0  0  0  0  0
    8.5667    7.4329   -7.7021 N   0  0  0  0  0
    9.5117    8.0785   -6.9376 C   0  0  0  0  0
    9.5287    9.2986   -6.7634 O   0  0  0  0  0
   10.6015    7.1751   -6.3111 C   0  0  0  0  0
   11.6306    6.6868   -7.3472 C   0  0  0  0  0
   11.1362    5.6335   -8.2846 C   0  0  0  0  0
   10.9419    5.6380   -9.6499 C   0  0  0  0  0
   10.4524    4.4390  -10.0879 N   0  0  0  0  0
   10.4053    3.6779   -9.0177 C   0  0  0  0  0
   10.8244    4.3498   -7.9051 N   0  0  0  0  0
   11.2672    8.0252   -5.3050 N   0  0  0  0  0
   10.8110    8.0602   -4.0022 C   0  0  0  0  0
   10.1280    7.1616   -3.5127 O   0  0  0  0  0
   11.3639    9.2153   -3.1550 C   0  0  0  0  0
   12.3835    8.6782   -2.2688 N   0  0  0  0  0
   13.5987    9.2882   -2.0696 C   0  0  0  0  0
   13.8625   10.4118   -2.4983 O   0  0  0  0  0
   14.6584    8.4307   -1.3310 C   0  0  0  0  0
   15.2263    7.3015   -2.2341 C   0  0  0  0  0
   14.2179    6.1821   -2.5101 C   0  0  0  0  0
   15.7903    7.8316   -3.5574 C   0  0  0  0  0
   15.7325    9.3254   -0.8667 N   0  0  0  0  0
   16.6556    8.9461    0.0814 C   0  0  0  0  0
   16.6070    7.8493    0.6400 O   0  0  0  0  0
   17.7753    9.9764    0.4054 C   0  0  0  0  0
   17.1769   11.1828    1.1135 C   0  0  0  0  0
   18.7858    9.2797    1.2184 N   0  0  0  0  0
   20.0933    9.5734    1.4723 C   0  0  0  0  0
   20.8283    8.6647    1.8764 O   0  0  0  0  0
   20.6201   11.0148    1.3812 C   0  0  0  0  0
   20.3341   11.6909    2.7414 C   0  0  0  0  0
   20.7445   13.1309    2.8070 C   0  0  0  0  0
   20.0332   14.2109    2.3215 C   0  0  0  0  0
   20.7771   15.3421    2.5255 N   0  0  0  0  0
   21.9588   15.0302    3.1551 C   0  0  0  0  0
   23.0171   15.8583    3.5483 C   0  0  0  0  0
   24.1108   15.2572    4.1773 C   0  0  0  0  0
   24.1421   13.8838    4.4025 C   0  0  0  0  0
   23.0750   13.0712    4.0034 C   0  0  0  0  0
   21.9600   13.6511    3.3632 C   0  0  0  0  0
   22.0693   10.9381    1.1214 N   0  0  0  0  0
   22.7586   11.9499    0.4903 C   0  0  0  0  0
   22.1935   12.8611   -0.1181 O   0  0  0  0  0
   24.3002   11.8402    0.5313 C   0  0  0  0  0
   24.7396   10.9390   -0.6330 C   0  0  0  0  0
   26.2072   10.7019   -0.8178 C   0  0  0  0  0
   26.8814   10.1086   -1.8677 C   0  0  0  0  0
   28.2356   10.1290   -1.6669 N   0  0  0  0  0
   28.4003   10.7195   -0.5070 C   0  0  0  0  0
   27.2029   11.0483    0.0636 N   0  0  0  0  0
   24.8174   13.2095    0.4211 N   0  0  0  0  0
   25.8685   13.6777    1.1640 C   0  0  0  0  0
   26.5366   12.9573    1.9054 O   0  0  0  0  0
   26.2134   15.1236    0.9366 C   0  0  0  0  0
    4.8738   10.1626   -3.2008 H   0  0  0  0  0
    5.9318   11.1086   -4.2634 H   0  0  0  0  0
    6.5827    9.7239   -3.3681 H   0  0  0  0  0
    4.4628    9.5676   -5.5825 H   0  0  0  0  0
    5.0987    8.1866   -4.6812 H   0  0  0  0  0
    7.3873    8.7126   -5.4864 H   0  0  0  0  0
    6.7629   10.0817   -6.4145 H   0  0  0  0  0
    5.3133    8.4656   -7.7233 H   0  0  0  0  0
    6.0329    7.1361   -6.8279 H   0  0  0  0  0
    7.0260    7.3133   -9.0188 H   0  0  0  0  0
    7.9303   10.1680   -8.3675 H   0  0  0  0  0
    6.5726    9.7049   -9.3638 H   0  0  0  0  0
    8.1718    8.4765  -10.9124 H   0  0  0  0  0
    7.2282   10.7169  -11.4304 H   0  0  0  0  0
    8.8928   10.5939  -12.0161 H   0  0  0  0  0
    8.5445   11.4974  -10.5329 H   0  0  0  0  0
   10.3011   10.0322   -9.3369 H   0  0  0  0  0
   10.5562    9.2300  -10.8949 H   0  0  0  0  0
   10.1811    8.2767   -9.4797 H   0  0  0  0  0
    8.6323    6.4257   -7.7955 H   0  0  0  0  0
   10.1099    6.3333   -5.8097 H   0  0  0  0  0
   12.5038    6.2842   -6.8194 H   0  0  0  0  0
   11.9974    7.5426   -7.9287 H   0  0  0  0  0
   11.1202    6.4469  -10.3522 H   0  0  0  0  0
   10.0891    2.6433   -8.9943 H   0  0  0  0  0
   10.8984    3.9553   -6.9764 H   0  0  0  0  0
   11.5877    8.9167   -5.6710 H   0  0  0  0  0
   10.5540    9.6262   -2.5450 H   0  0  0  0  0
   11.7693   10.0106   -3.7870 H   0  0  0  0  0
   12.1644    7.8050   -1.8025 H   0  0  0  0  0
   14.1914    7.9988   -0.4369 H   0  0  0  0  0
   16.0608    6.8317   -1.6984 H   0  0  0  0  0
   13.4589    6.4809   -3.2393 H   0  0  0  0  0
   13.7149    5.8655   -1.5906 H   0  0  0  0  0
   14.7293    5.3070   -2.9259 H   0  0  0  0  0
   15.0124    8.2941   -4.1744 H   0  0  0  0  0
   16.2323    7.0175   -4.1405 H   0  0  0  0  0
   16.5735    8.5763   -3.3822 H   0  0  0  0  0
   15.7960   10.2262   -1.3329 H   0  0  0  0  0
   18.2517   10.2759   -0.5343 H   0  0  0  0  0
   16.8593   10.9262    2.1300 H   0  0  0  0  0
   16.3045   11.5744    0.5816 H   0  0  0  0  0
   17.9003   11.9985    1.1828 H   0  0  0  0  0
   18.5814    8.2910    1.3671 H   0  0  0  0  0
   20.1423   11.5452    0.5522 H   0  0  0  0  0
   20.8464   11.1363    3.5395 H   0  0  0  0  0
   19.2682   11.6201    2.9871 H   0  0  0  0  0
   19.0753   14.2706    1.8235 H   0  0  0  0  0
   20.5075   16.2744    2.2452 H   0  0  0  0  0
   22.9960   16.9289    3.3734 H   0  0  0  0  0
   24.9518   15.8703    4.4931 H   0  0  0  0  0
   25.0073   13.4348    4.8850 H   0  0  0  0  0
   23.1159   12.0016    4.1846 H   0  0  0  0  0
   22.5681   10.1983    1.6062 H   0  0  0  0  0
   24.6060   11.4161    1.4948 H   0  0  0  0  0
   24.3541   11.3618   -1.5712 H   0  0  0  0  0
   24.2576    9.9584   -0.5247 H   0  0  0  0  0
   26.4581    9.6797   -2.7667 H   0  0  0  0  0
   29.3469   10.9377   -0.0309 H   0  0  0  0  0
   27.0948   11.5322    0.9505 H   0  0  0  0  0
   24.2019   13.8730   -0.0422 H   0  0  0  0  0
   25.4932   15.6159    0.2785 H   0  0  0  0  0
   27.2026   15.1795    0.4715 H   0  0  0  0  0
   26.2315   15.6486    1.8948 H   0  0  0  0  0
  1  2  1  0  0  0
  1 64  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  2  3  1  0  0  0
  2 67  1  0  0  0
  2 68  1  0  0  0
  3  4  1  0  0  0
  3 69  1  0  0  0
  3 70  1  0  0  0
  4  5  1  0  0  0
  4 71  1  0  0  0
  4 72  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 73  1  0  0  0
  6  7  1  0  0  0
  6 74  1  0  0  0
  6 75  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 76  1  0  0  0
  8 77  1  0  0  0
  8 78  1  0  0  0
  8 79  1  0  0  0
  9 80  1  0  0  0
  9 81  1  0  0  0
  9 82  1  0  0  0
 10 11  1  0  0  0
 10 83  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13 84  1  0  0  0
 14 15  1  0  0  0
 14 85  1  0  0  0
 14 86  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 87  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 88  1  0  0  0
 19 89  1  0  0  0
 20 21  1  0  0  0
 20 90  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 91  1  0  0  0
 23 92  1  0  0  0
 24 25  1  0  0  0
 24 93  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 94  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 95  1  0  0  0
 29 96  1  0  0  0
 29 97  1  0  0  0
 29 98  1  0  0  0
 30 99  1  0  0  0
 30100  1  0  0  0
 30101  1  0  0  0
 31 32  1  0  0  0
 31102  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34103  1  0  0  0
 35104  1  0  0  0
 35105  1  0  0  0
 35106  1  0  0  0
 36 37  1  0  0  0
 36107  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 50  1  0  0  0
 39 40  1  0  0  0
 39108  1  0  0  0
 40 41  1  0  0  0
 40109  1  0  0  0
 40110  1  0  0  0
 41 49  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42111  1  0  0  0
 43 44  1  0  0  0
 43112  1  0  0  0
 44 49  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45113  1  0  0  0
 46 47  2  0  0  0
 46114  1  0  0  0
 47 48  1  0  0  0
 47115  1  0  0  0
 48 49  2  0  0  0
 48116  1  0  0  0
 50 51  1  0  0  0
 50117  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 60  1  0  0  0
 53 54  1  0  0  0
 53118  1  0  0  0
 54 55  1  0  0  0
 54119  1  0  0  0
 54120  1  0  0  0
 55 56  2  0  0  0
 55 59  1  0  0  0
 56 57  1  0  0  0
 56121  1  0  0  0
 57 58  2  0  0  0
 58 59  1  0  0  0
 58122  1  0  0  0
 59123  1  0  0  0
 60 61  1  0  0  0
 60124  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63125  1  0  0  0
 63126  1  0  0  0
 63127  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2369377

>  <PubChem CID>
73346890

>  <Formula>
C44H64N12O7

>  <Molecular Weight>
873.073000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S)-2-methyloctan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(CC(C)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

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

>  <InChI Std. ID>
InChI=1S/C44H64N12O7/c1-8-9-12-30(15-25(2)3)53-42(61)37(18-32-21-46-24-50-32)54-38(58)22-48-44(63)39(26(4)5)56-40(59)27(6)51-41(60)35(16-29-19-47-34-14-11-10-13-33(29)34)55-43(62)36(52-28(7)57)17-31-20-45-23-49-31/h10-11,13-14,19-21,23-27,30,35-37,39,47H,8-9,12,15-18,22H2,1-7H3,(H,45,49)(H,46,50)(H,48,63)(H,51,60)(H,52,57)(H,53,61)(H,54,58)(H,55,62)(H,56,59)/t27-,30-,35-,36-,37-,39-/m0/s1

>  <InChI Key>
PAUDRDJDSVHLDY-JOYWOGEQSA-N

