
 CHEMBL2163461

109113  0  0  0  0  0  0  0  0999 V2000
    3.1684   -3.4302    0.9484 C   0  0  0  0  0
    3.6388   -3.4895   -0.5028 C   0  0  0  0  0
    2.6156   -2.7924   -1.4274 C   0  0  0  0  0
    2.9528   -1.7809   -2.0578 O   0  0  0  0  0
    1.3177   -3.3060   -1.4735 N   0  0  0  0  0
    0.9976   -4.7307   -1.3306 C   0  0  0  0  0
    0.8049   -5.1982   -2.7598 C   0  0  0  0  0
    0.1324   -3.9983   -3.3933 C   0  0  0  0  0
    0.5306   -2.8612   -2.5794 N   0  0  0  0  0
   -0.0897   -1.6332   -2.6830 C   0  0  0  0  0
   -0.7613   -1.3306   -3.6681 O   0  0  0  0  0
    0.0270   -0.8183   -1.5904 N   0  0  0  0  0
   -0.5972    0.5040   -1.5467 C   0  0  0  0  0
   -1.9744    0.4818   -0.8524 C   0  0  0  0  0
   -3.0367   -0.3038   -1.5890 C   0  0  0  0  0
   -3.2588   -1.6554   -1.2867 C   0  0  0  0  0
   -4.2056   -2.3961   -1.9964 C   0  0  0  0  0
   -4.9450   -1.7925   -3.0111 C   0  0  0  0  0
   -4.7377   -0.4486   -3.3165 C   0  0  0  0  0
   -3.7873    0.2930   -2.6111 C   0  0  0  0  0
    0.3346    1.4569   -0.7687 C   0  0  0  0  0
    1.1449    1.0511    0.0645 O   0  0  0  0  0
    0.1546    2.7965   -1.0400 N   0  0  0  0  0
    0.8563    3.8516   -0.3139 C   0  0  0  0  0
    2.0271    4.4364   -1.1229 C   0  0  0  0  0
    1.6077    5.1293   -2.4286 C   0  0  0  0  0
    2.7921    5.7092   -3.2143 C   0  0  0  0  0
    3.4491    6.9069   -2.5253 C   0  0  0  0  0
    4.5180    7.4465   -3.3571 N   0  0  0  0  0
   -0.1594    4.9353    0.0963 C   0  0  0  0  0
   -1.3221    4.9558   -0.3006 O   0  0  0  0  0
    0.3101    5.9187    0.9206 N   0  0  0  0  0
    4.8990   -2.7656   -0.6826 N   0  0  0  0  0
    6.1038   -3.1767   -0.1633 C   0  0  0  0  0
    6.2368   -4.2757    0.3758 O   0  0  0  0  0
    7.2548   -2.1342   -0.2634 C   0  0  0  0  0
    6.7927   -0.7420    0.2220 C   0  0  0  0  0
    6.2284   -0.6775    1.6285 C   0  0  0  0  0
    6.0811   -1.6979    2.5540 C   0  0  0  0  0
    5.4917   -1.1965    3.6805 N   0  0  0  0  0
    5.2517    0.1427    3.5284 C   0  0  0  0  0
    4.6623    1.0505    4.4113 C   0  0  0  0  0
    4.5334    2.3739    3.9863 C   0  0  0  0  0
    4.9771    2.7695    2.7261 C   0  0  0  0  0
    5.5586    1.8471    1.8544 C   0  0  0  0  0
    5.7035    0.5006    2.2575 C   0  0  0  0  0
    8.4083   -2.5429    0.5502 N   0  0  0  0  0
    9.3759   -3.4227    0.1284 C   0  0  0  0  0
    9.4265   -3.8010   -1.0408 O   0  0  0  0  0
   10.4385   -3.8374    1.2094 C   0  0  0  0  0
   10.0587   -3.4340    2.6543 C   0  0  0  0  0
   11.0450   -3.8287    3.7018 C   0  0  0  0  0
   11.0875   -4.9068    4.5602 C   0  0  0  0  0
   12.1771   -4.8315    5.3850 N   0  0  0  0  0
   12.7911   -3.7208    5.0508 C   0  0  0  0  0
   12.1437   -3.0756    4.0359 N   0  0  0  0  0
   10.6964   -5.2888    1.1001 N   0  0  0  0  0
    3.9430   -3.7728    1.6407 H   0  0  0  0  0
    2.2872   -4.0584    1.1100 H   0  0  0  0  0
    2.8953   -2.4074    1.2324 H   0  0  0  0  0
    3.8099   -4.5194   -0.8289 H   0  0  0  0  0
    0.0686   -4.8069   -0.7536 H   0  0  0  0  0
    1.7779   -5.3022   -0.8263 H   0  0  0  0  0
    1.7797   -5.3709   -3.2313 H   0  0  0  0  0
    0.2162   -6.1158   -2.8405 H   0  0  0  0  0
    0.4437   -3.8364   -4.4293 H   0  0  0  0  0
   -0.9598   -4.0833   -3.3624 H   0  0  0  0  0
    0.7900   -1.0044   -0.9524 H   0  0  0  0  0
   -0.6903    0.8834   -2.5714 H   0  0  0  0  0
   -2.3431    1.5074   -0.7153 H   0  0  0  0  0
   -1.8739    0.0787    0.1648 H   0  0  0  0  0
   -2.6747   -2.1445   -0.5111 H   0  0  0  0  0
   -4.3576   -3.4466   -1.7660 H   0  0  0  0  0
   -5.6750   -2.3705   -3.5710 H   0  0  0  0  0
   -5.3072    0.0197   -4.1149 H   0  0  0  0  0
   -3.6291    1.3353   -2.8763 H   0  0  0  0  0
   -0.6231    3.0918   -1.6226 H   0  0  0  0  0
    1.2554    3.4272    0.6156 H   0  0  0  0  0
    2.7348    3.6323   -1.3602 H   0  0  0  0  0
    2.5650    5.1514   -0.4905 H   0  0  0  0  0
    0.8885    5.9309   -2.2243 H   0  0  0  0  0
    1.0976    4.4030   -3.0726 H   0  0  0  0  0
    2.4241    6.0238   -4.1999 H   0  0  0  0  0
    3.5345    4.9214   -3.3922 H   0  0  0  0  0
    3.8700    6.6183   -1.5577 H   0  0  0  0  0
    2.7066    7.6921   -2.3469 H   0  0  0  0  0
    5.2282    6.7331   -3.5172 H   0  0  0  0  0
    4.9824    8.2103   -2.8676 H   0  0  0  0  0
    1.2056    5.8652    1.3860 H   0  0  0  0  0
   -0.3527    6.6160    1.2363 H   0  0  0  0  0
    4.8215   -1.8956   -1.2044 H   0  0  0  0  0
    7.5685   -2.0854   -1.3129 H   0  0  0  0  0
    6.0429   -0.3362   -0.4679 H   0  0  0  0  0
    7.6496   -0.0556    0.1750 H   0  0  0  0  0
    6.3093   -2.7546    2.5164 H   0  0  0  0  0
    5.2515   -1.7353    4.5011 H   0  0  0  0  0
    4.3109    0.7403    5.3901 H   0  0  0  0  0
    4.0756    3.1021    4.6516 H   0  0  0  0  0
    4.8662    3.8050    2.4152 H   0  0  0  0  0
    5.8936    2.1632    0.8696 H   0  0  0  0  0
    8.2580   -2.4347    1.5383 H   0  0  0  0  0
   11.3626   -3.3140    0.9333 H   0  0  0  0  0
    9.0835   -3.8660    2.9176 H   0  0  0  0  0
    9.9409   -2.3431    2.7092 H   0  0  0  0  0
   10.3881   -5.7307    4.6300 H   0  0  0  0  0
   13.6943   -3.3348    5.5041 H   0  0  0  0  0
   12.4248   -2.1956    3.6250 H   0  0  0  0  0
    9.8370   -5.8032    1.2894 H   0  0  0  0  0
   11.3721   -5.5738    1.8080 H   0  0  0  0  0
  1  2  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  2 33  1  0  0  0
  2  3  1  0  0  0
  2 61  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 62  1  0  0  0
  6 63  1  0  0  0
  7  8  1  0  0  0
  7 64  1  0  0  0
  7 65  1  0  0  0
  8  9  1  0  0  0
  8 66  1  0  0  0
  8 67  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 68  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 69  1  0  0  0
 14 15  1  0  0  0
 14 70  1  0  0  0
 14 71  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 72  1  0  0  0
 17 18  2  0  0  0
 17 73  1  0  0  0
 18 19  1  0  0  0
 18 74  1  0  0  0
 19 20  2  0  0  0
 19 75  1  0  0  0
 20 76  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 77  1  0  0  0
 24 30  1  0  0  0
 24 25  1  0  0  0
 24 78  1  0  0  0
 25 26  1  0  0  0
 25 79  1  0  0  0
 25 80  1  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 26 82  1  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 27 84  1  0  0  0
 28 29  1  0  0  0
 28 85  1  0  0  0
 28 86  1  0  0  0
 29 87  1  0  0  0
 29 88  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 89  1  0  0  0
 32 90  1  0  0  0
 33 34  1  0  0  0
 33 91  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 47  1  0  0  0
 36 37  1  0  0  0
 36 92  1  0  0  0
 37 38  1  0  0  0
 37 93  1  0  0  0
 37 94  1  0  0  0
 38 46  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 95  1  0  0  0
 40 41  1  0  0  0
 40 96  1  0  0  0
 41 46  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 97  1  0  0  0
 43 44  2  0  0  0
 43 98  1  0  0  0
 44 45  1  0  0  0
 44 99  1  0  0  0
 45 46  2  0  0  0
 45100  1  0  0  0
 47 48  1  0  0  0
 47101  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 57  1  0  0  0
 50 51  1  0  0  0
 50102  1  0  0  0
 51 52  1  0  0  0
 51103  1  0  0  0
 51104  1  0  0  0
 52 53  2  0  0  0
 52 56  1  0  0  0
 53 54  1  0  0  0
 53105  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 55106  1  0  0  0
 56107  1  0  0  0
 57108  1  0  0  0
 57109  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163461

>  <PubChem CID>
59446103

>  <Formula>
C39H52N12O6

>  <Molecular Weight>
784.923000

>  <IUPAC Name>
2-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazolidine-1-carboxamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C(=O)N1CCCN1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N1CCCN1C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)N

>  <InChI Std. ID>
InChI=1S/C39H52N12O6/c1-24(46-36(54)33(19-26-21-44-30-13-6-5-12-28(26)30)48-35(53)29(41)20-27-22-43-23-45-27)38(56)50-16-9-17-51(50)39(57)49-32(18-25-10-3-2-4-11-25)37(55)47-31(34(42)52)14-7-8-15-40/h2-6,10-13,21-24,29,31-33,44H,7-9,14-20,40-41H2,1H3,(H2,42,52)(H,43,45)(H,46,54)(H,47,55)(H,48,53)(H,49,57)/t24-,29-,31-,32+,33+/m0/s1

>  <InChI Key>
AKLWZCFAFVCJDE-FAFCAGHDSA-N

