
 CHEMBL369482

120125  0  0  0  0  0  0  0  0999 V2000
    5.1947   -1.5509    2.2267 C   0  0  0  0  0
    5.6123   -0.3719    1.3548 C   0  0  0  0  0
    4.7182   -0.3320    0.0815 C   0  0  0  0  0
    3.8259    0.5027   -0.0676 O   0  0  0  0  0
    4.9724   -1.3102   -0.8481 N   0  0  0  0  0
    4.1987   -1.4929   -2.1001 C   0  0  0  0  0
    5.1906   -1.5847   -3.2652 C   0  0  0  0  0
    4.5951   -1.8193   -4.6172 C   0  0  0  0  0
    4.5878   -3.0302   -5.2821 C   0  0  0  0  0
    4.0310   -2.8458   -6.5165 N   0  0  0  0  0
    3.6582   -1.5329   -6.6776 C   0  0  0  0  0
    3.0561   -0.8994   -7.7708 C   0  0  0  0  0
    2.8266    0.4754   -7.6772 C   0  0  0  0  0
    3.1842    1.1827   -6.5323 C   0  0  0  0  0
    3.7731    0.5306   -5.4411 C   0  0  0  0  0
    4.0131   -0.8580   -5.5068 C   0  0  0  0  0
    3.4171   -2.8091   -1.8819 C   0  0  0  0  0
    4.0045   -3.8788   -1.7422 O   0  0  0  0  0
    2.0628   -2.6438   -1.6355 N   0  0  0  0  0
    1.1579   -3.7429   -1.2300 C   0  0  0  0  0
    1.0636   -4.9312   -2.2022 C   0  0  0  0  0
    0.4195   -4.5644   -3.5213 C   0  0  0  0  0
    1.2217   -4.2810   -4.6307 C   0  0  0  0  0
    0.6504   -3.9229   -5.8512 C   0  0  0  0  0
   -0.7313   -3.8496   -5.9759 C   0  0  0  0  0
   -1.5452   -4.1403   -4.8839 C   0  0  0  0  0
   -0.9730   -4.4950   -3.6593 C   0  0  0  0  0
    1.5530   -4.2364    0.1810 C   0  0  0  0  0
    2.3493   -5.1575    0.3687 O   0  0  0  0  0
    1.1098   -3.5773    1.2930 N   0  0  0  0  0
   -0.0100   -2.6465    1.4760 C   0  0  0  0  0
   -0.8639   -3.0318    2.6998 C   0  0  0  0  0
   -1.7746   -4.2525    2.4942 C   0  0  0  0  0
   -1.0322   -5.5894    2.4180 C   0  0  0  0  0
   -1.9580   -6.8064    2.3735 C   0  0  0  0  0
   -2.7793   -6.8143    1.1672 N   0  0  0  0  0
    0.5448   -1.2124    1.6229 C   0  0  0  0  0
    0.1640   -0.4026    2.4607 O   0  0  0  0  0
    1.4056   -0.8298    0.6345 N   0  0  0  0  0
    5.4503    0.9060    2.0502 N   0  0  0  0  0
    6.1734    1.4931    3.0429 C   0  0  0  0  0
    5.7798    2.5844    3.4714 O   0  0  0  0  0
    7.4712    0.8592    3.5780 C   0  0  0  0  0
    8.6543    1.2847    2.6867 C   0  0  0  0  0
    9.9614    0.6738    3.1021 C   0  0  0  0  0
   10.9168    1.2626    3.9103 C   0  0  0  0  0
   11.9130    0.3513    4.1331 N   0  0  0  0  0
   11.6475   -0.8182    3.4614 C   0  0  0  0  0
   12.3733   -2.0147    3.4164 C   0  0  0  0  0
   11.8601   -3.0547    2.6370 C   0  0  0  0  0
   10.6707   -2.9003    1.9297 C   0  0  0  0  0
    9.9517   -1.7008    1.9957 C   0  0  0  0  0
   10.4426   -0.6373    2.7813 C   0  0  0  0  0
    7.6200    1.3617    4.9514 N   0  0  0  0  0
    8.2210    0.6537    5.9630 C   0  0  0  0  0
    8.5154   -0.5336    5.8495 O   0  0  0  0  0
    8.3912    1.4153    7.2988 C   0  0  0  0  0
    9.6310    0.8597    8.0257 C   0  0  0  0  0
    9.7118    1.2716    9.4148 N   0  0  0  0  0
    9.1521    0.6262   10.4823 C   0  0  0  0  0
    9.5080    1.3781   11.5780 C   0  0  0  0  0
   10.2719    2.4526   11.2013 N   0  0  0  0  0
   10.3956    2.3506    9.8976 C   0  0  0  0  0
    8.4546    2.8888    7.0845 N   0  0  0  0  0
    5.3754   -2.5018    1.7147 H   0  0  0  0  0
    4.1267   -1.5031    2.4667 H   0  0  0  0  0
    5.7411   -1.5751    3.1731 H   0  0  0  0  0
    6.6605   -0.4660    1.0554 H   0  0  0  0  0
    5.5630   -2.0950   -0.5889 H   0  0  0  0  0
    3.5051   -0.6568   -2.2377 H   0  0  0  0  0
    5.9230   -2.3792   -3.0641 H   0  0  0  0  0
    5.7770   -0.6563   -3.3028 H   0  0  0  0  0
    4.9448   -4.0075   -4.9801 H   0  0  0  0  0
    3.9101   -3.5668   -7.2150 H   0  0  0  0  0
    2.7875   -1.4477   -8.6687 H   0  0  0  0  0
    2.3710    0.9991   -8.5150 H   0  0  0  0  0
    3.0104    2.2548   -6.4880 H   0  0  0  0  0
    4.0535    1.1007   -4.5606 H   0  0  0  0  0
    1.6185   -1.8593   -2.1031 H   0  0  0  0  0
    0.1669   -3.2847   -1.1703 H   0  0  0  0  0
    0.4622   -5.7294   -1.7445 H   0  0  0  0  0
    2.0458   -5.3830   -2.3819 H   0  0  0  0  0
    2.3014   -4.3483   -4.5421 H   0  0  0  0  0
    1.2811   -3.7013   -6.7058 H   0  0  0  0  0
   -1.1756   -3.5727   -6.9311 H   0  0  0  0  0
   -2.6260   -4.0948   -4.9887 H   0  0  0  0  0
   -1.6249   -4.7287   -2.8209 H   0  0  0  0  0
    1.5296   -3.9482    2.1386 H   0  0  0  0  0
   -0.6477   -2.6494    0.5877 H   0  0  0  0  0
   -1.5242   -2.1903    2.9478 H   0  0  0  0  0
   -0.2254   -3.1868    3.5790 H   0  0  0  0  0
   -2.3794   -4.0984    1.5934 H   0  0  0  0  0
   -2.4747   -4.2935    3.3387 H   0  0  0  0  0
   -0.3716   -5.6865    3.2882 H   0  0  0  0  0
   -0.3975   -5.6198    1.5289 H   0  0  0  0  0
   -2.6001   -6.8356    3.2604 H   0  0  0  0  0
   -1.3444   -7.7142    2.3839 H   0  0  0  0  0
   -3.4942   -6.0914    1.2360 H   0  0  0  0  0
   -3.2860   -7.6984    1.1175 H   0  0  0  0  0
    1.9089   -1.5259    0.1003 H   0  0  0  0  0
    1.8531    0.0805    0.7056 H   0  0  0  0  0
    4.6235    1.4425    1.7928 H   0  0  0  0  0
    7.3817   -0.2284    3.6142 H   0  0  0  0  0
    8.7525    2.3790    2.7027 H   0  0  0  0  0
    8.4543    1.0201    1.6415 H   0  0  0  0  0
   10.9492    2.2377    4.3782 H   0  0  0  0  0
   12.7236    0.5029    4.7166 H   0  0  0  0  0
   13.2974   -2.1397    3.9710 H   0  0  0  0  0
   12.3977   -3.9988    2.5855 H   0  0  0  0  0
   10.2924   -3.7221    1.3273 H   0  0  0  0  0
    9.0229   -1.5980    1.4466 H   0  0  0  0  0
    7.4567    2.3524    5.0839 H   0  0  0  0  0
    7.4924    1.2055    7.8917 H   0  0  0  0  0
   10.5572    1.1750    7.5287 H   0  0  0  0  0
    9.6356   -0.2371    8.0327 H   0  0  0  0  0
    8.5734   -0.2816   10.3837 H   0  0  0  0  0
    9.2595    1.2008   12.6164 H   0  0  0  0  0
   10.9551    3.0267    9.2637 H   0  0  0  0  0
    7.5235    3.2231    6.8309 H   0  0  0  0  0
    8.6296    3.3402    7.9864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  2 40  1  0  0  0
  2  3  1  0  0  0
  2 68  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 69  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  6 70  1  0  0  0
  7  8  1  0  0  0
  7 71  1  0  0  0
  7 72  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
 10 11  1  0  0  0
 10 74  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 75  1  0  0  0
 13 14  2  0  0  0
 13 76  1  0  0  0
 14 15  1  0  0  0
 14 77  1  0  0  0
 15 16  2  0  0  0
 15 78  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 79  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 80  1  0  0  0
 21 22  1  0  0  0
 21 81  1  0  0  0
 21 82  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 83  1  0  0  0
 24 25  2  0  0  0
 24 84  1  0  0  0
 25 26  1  0  0  0
 25 85  1  0  0  0
 26 27  2  0  0  0
 26 86  1  0  0  0
 27 87  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 88  1  0  0  0
 31 37  1  0  0  0
 31 32  1  0  0  0
 31 89  1  0  0  0
 32 33  1  0  0  0
 32 90  1  0  0  0
 32 91  1  0  0  0
 33 34  1  0  0  0
 33 92  1  0  0  0
 33 93  1  0  0  0
 34 35  1  0  0  0
 34 94  1  0  0  0
 34 95  1  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 35 97  1  0  0  0
 36 98  1  0  0  0
 36 99  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39100  1  0  0  0
 39101  1  0  0  0
 40 41  1  0  0  0
 40102  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 54  1  0  0  0
 43 44  1  0  0  0
 43103  1  0  0  0
 44 45  1  0  0  0
 44104  1  0  0  0
 44105  1  0  0  0
 45 53  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46106  1  0  0  0
 47 48  1  0  0  0
 47107  1  0  0  0
 48 53  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 49108  1  0  0  0
 50 51  2  0  0  0
 50109  1  0  0  0
 51 52  1  0  0  0
 51110  1  0  0  0
 52 53  2  0  0  0
 52111  1  0  0  0
 54 55  1  0  0  0
 54112  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 64  1  0  0  0
 57 58  1  0  0  0
 57113  1  0  0  0
 58 59  1  0  0  0
 58114  1  0  0  0
 58115  1  0  0  0
 59 60  1  0  0  0
 59 63  1  0  0  0
 60 61  2  0  0  0
 60116  1  0  0  0
 61 62  1  0  0  0
 61117  1  0  0  0
 62 63  2  0  0  0
 63118  1  0  0  0
 64119  1  0  0  0
 64120  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL369482

>  <PubChem CID>
44387246

>  <Formula>
C46H56N12O6

>  <Molecular Weight>
873.032000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-imidazol-1-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CN6C=CN=C6)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CN6C=CN=C6)N

>  <InChI Std. ID>
InChI=1S/C46H56N12O6/c1-28(53-44(62)39(22-30-24-51-35-15-7-5-13-32(30)35)56-43(61)34(48)26-58-20-19-50-27-58)42(60)55-40(23-31-25-52-36-16-8-6-14-33(31)36)46(64)57-38(21-29-11-3-2-4-12-29)45(63)54-37(41(49)59)17-9-10-18-47/h2-8,11-16,19-20,24-25,27-28,34,37-40,51-52H,9-10,17-18,21-23,26,47-48H2,1H3,(H2,49,59)(H,53,62)(H,54,63)(H,55,60)(H,56,61)(H,57,64)/t28-,34-,37-,38+,39+,40+/m0/s1

>  <InChI Key>
VHYVGEMUOBSMJT-QPAOXRNZSA-N

