
 CHEMBL405724

 94 96  0  0  0  0  0  0  0  0999 V2000
    5.0873    4.6813   -6.6831 C   0  0  0  0  0
    4.7364    5.2254   -5.3077 C   0  0  0  0  0
    5.2815    4.3378   -4.1850 C   0  0  0  0  0
    4.9060    4.9046   -2.8083 C   0  0  0  0  0
    5.4392    4.0926   -1.6149 C   0  0  0  0  0
    4.9074    2.6537   -1.6071 C   0  0  0  0  0
    5.5699    1.6593   -1.3456 O   0  0  0  0  0
    3.5938    2.5411   -1.8796 O   0  0  0  0  0
    6.9081    4.0271   -1.5728 N   0  0  0  0  0
    7.7111    5.0971   -1.2261 C   0  0  0  0  0
    7.2705    6.2282   -1.0254 O   0  0  0  0  0
    9.2303    4.7795   -1.2386 C   0  0  0  0  0
    9.6560    4.7418   -2.7164 C   0  0  0  0  0
   11.1029    4.4216   -2.9479 C   0  0  0  0  0
   12.1055    5.3110   -3.3021 C   0  0  0  0  0
   13.2674    4.5954   -3.4537 N   0  0  0  0  0
   13.0438    3.2611   -3.2258 C   0  0  0  0  0
   13.9317    2.1813   -3.2957 C   0  0  0  0  0
   13.4274    0.9119   -3.0049 C   0  0  0  0  0
   12.0911    0.7357   -2.6543 C   0  0  0  0  0
   11.2179    1.8279   -2.5941 C   0  0  0  0  0
   11.7002    3.1194   -2.8896 C   0  0  0  0  0
   12.0913    6.7880   -3.5051 C   0  0  0  0  0
   11.7636    7.1717   -4.9376 C   0  0  0  0  0
    9.9538    5.7987   -0.4773 N   0  0  0  0  0
   10.1302    5.7196    0.8924 C   0  0  0  0  0
    9.8987    4.7008    1.5320 O   0  0  0  0  0
   10.7590    6.9899    1.5264 C   0  0  0  0  0
   12.3001    6.9208    1.4692 C   0  0  0  0  0
   12.9501    5.8607    2.3923 C   0  0  0  0  0
   14.4787    5.9734    2.3179 C   0  0  0  0  0
   12.5146    5.9856    3.8544 C   0  0  0  0  0
   10.1862    8.1334    0.7826 N   0  0  0  0  0
   10.4963    9.4378    1.0661 C   0  0  0  0  0
   11.2847    9.7265    1.9616 O   0  0  0  0  0
    9.8963   10.3820    0.2106 N   0  0  0  0  0
   10.5653   11.6970    0.0465 C   0  0  0  0  0
   11.6425   11.5591   -1.0448 C   0  0  0  0  0
   11.0438   11.0307   -2.3571 C   0  0  0  0  0
   10.1642    9.7953   -2.1414 C   0  0  0  0  0
    9.1493    9.9736   -1.0037 C   0  0  0  0  0
    8.0074   10.9268   -1.3766 C   0  0  0  0  0
   11.1153   12.3759    1.3010 C   0  0  0  0  0
    4.8279    5.4109   -7.4566 H   0  0  0  0  0
    4.5345    3.7589   -6.8909 H   0  0  0  0  0
    6.1576    4.4661   -6.7649 H   0  0  0  0  0
    3.6463    5.3113   -5.2251 H   0  0  0  0  0
    5.1485    6.2361   -5.2079 H   0  0  0  0  0
    6.3718    4.2693   -4.2747 H   0  0  0  0  0
    4.8816    3.3237   -4.3005 H   0  0  0  0  0
    3.8116    4.9638   -2.7421 H   0  0  0  0  0
    5.2715    5.9358   -2.7384 H   0  0  0  0  0
    5.1088    4.5627   -0.6810 H   0  0  0  0  0
    3.4121    1.5782   -1.8320 H   0  0  0  0  0
    7.2962    3.0924   -1.4628 H   0  0  0  0  0
    9.3867    3.8075   -0.7570 H   0  0  0  0  0
    9.4160    5.7031   -3.1909 H   0  0  0  0  0
    9.0545    3.9982   -3.2569 H   0  0  0  0  0
   14.1626    4.9882   -3.7079 H   0  0  0  0  0
   14.9730    2.3188   -3.5671 H   0  0  0  0  0
   14.0898    0.0509   -3.0514 H   0  0  0  0  0
   11.7206   -0.2609   -2.4257 H   0  0  0  0  0
   10.1793    1.6726   -2.3206 H   0  0  0  0  0
   13.0582    7.2192   -3.2198 H   0  0  0  0  0
   11.3450    7.2222   -2.8392 H   0  0  0  0  0
   12.4575    6.7065   -5.6454 H   0  0  0  0  0
   11.8280    8.2580   -5.0604 H   0  0  0  0  0
   10.7482    6.8623   -5.2068 H   0  0  0  0  0
   10.0898    6.7109   -0.8972 H   0  0  0  0  0
   10.3906    7.0916    2.5519 H   0  0  0  0  0
   12.7316    7.8919    1.7331 H   0  0  0  0  0
   12.6202    6.7296    0.4362 H   0  0  0  0  0
   12.6723    4.8614    2.0366 H   0  0  0  0  0
   14.8209    6.9606    2.6492 H   0  0  0  0  0
   14.8343    5.8165    1.2950 H   0  0  0  0  0
   14.9584    5.2237    2.9571 H   0  0  0  0  0
   12.7071    6.9910    4.2433 H   0  0  0  0  0
   13.0588    5.2722    4.4839 H   0  0  0  0  0
   11.4501    5.7664    3.9758 H   0  0  0  0  0
    9.1944    8.0129    0.6288 H   0  0  0  0  0
    9.8000   12.3924   -0.3158 H   0  0  0  0  0
   12.1254   12.5249   -1.2334 H   0  0  0  0  0
   12.4259   10.8675   -0.7080 H   0  0  0  0  0
   10.4528   11.8221   -2.8315 H   0  0  0  0  0
   11.8526   10.7822   -3.0542 H   0  0  0  0  0
    9.6604    9.5169   -3.0733 H   0  0  0  0  0
   10.8278    8.9687   -1.8724 H   0  0  0  0  0
    8.6608    9.0109   -0.8387 H   0  0  0  0  0
    8.3569   11.8746   -1.7952 H   0  0  0  0  0
    7.3899   11.1528   -0.5011 H   0  0  0  0  0
    7.3645   10.4636   -2.1333 H   0  0  0  0  0
   12.0445   11.9195    1.6545 H   0  0  0  0  0
   10.3801   12.3618    2.1119 H   0  0  0  0  0
   11.3520   13.4241    1.0818 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 53  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 22  2  0  0  0
 21 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 23 65  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 29 30  1  0  0  0
 29 71  1  0  0  0
 29 72  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 73  1  0  0  0
 31 74  1  0  0  0
 31 75  1  0  0  0
 31 76  1  0  0  0
 32 77  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 81  1  0  0  0
 38 39  1  0  0  0
 38 82  1  0  0  0
 38 83  1  0  0  0
 39 40  1  0  0  0
 39 84  1  0  0  0
 39 85  1  0  0  0
 40 41  1  0  0  0
 40 86  1  0  0  0
 40 87  1  0  0  0
 41 42  1  0  0  0
 41 88  1  0  0  0
 42 89  1  0  0  0
 42 90  1  0  0  0
 42 91  1  0  0  0
 43 92  1  0  0  0
 43 93  1  0  0  0
 43 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL405724

>  <PubChem CID>
44314722

>  <Formula>
C33H51N5O5

>  <Molecular Weight>
597.801000

>  <IUPAC Name>
2-[[(2R)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-(2-ethyl-1H-indol-3-yl)propanoyl]amino]hexanoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(C(=O)O)NC(=O)C(CC1=C(NC2=CC=CC=C21)CC)NC(=O)C(CC(C)C)NC(=O)N3C(CCCC3C)C

>  <Isomeric SMILES>
CCCCC(C(=O)O)NC(=O)[C@@H](CC1=C(NC2=CC=CC=C21)CC)NC(=O)C(CC(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C

>  <InChI Std. ID>
InChI=1S/C33H51N5O5/c1-7-9-16-27(32(41)42)35-31(40)29(19-24-23-15-10-11-17-26(23)34-25(24)8-2)36-30(39)28(18-20(3)4)37-33(43)38-21(5)13-12-14-22(38)6/h10-11,15,17,20-22,27-29,34H,7-9,12-14,16,18-19H2,1-6H3,(H,35,40)(H,36,39)(H,37,43)(H,41,42)/t21-,22+,27?,28?,29-/m1/s1

>  <InChI Key>
DBVBCRQXSARKMK-WDJOHOQISA-N

