
 CHEMBL118224

 98102  0  0  0  0  0  0  0  0999 V2000
   10.0700    1.5158    5.5854 C   0  0  0  0  0
    8.5547    1.5398    5.3446 C   0  0  0  0  0
    8.1498    0.2902    4.5495 C   0  0  0  0  0
    7.7887    1.5436    6.6697 C   0  0  0  0  0
    8.2724    2.6615    4.4683 O   0  0  0  0  0
    8.2119    3.9266    4.9181 C   0  0  0  0  0
    7.9993    4.2773    6.0700 O   0  0  0  0  0
    8.4967    4.8573    3.9669 N   0  0  0  0  0
    8.9122    4.6593    2.5709 C   0  0  0  0  0
    9.8873    3.4936    2.3511 C   0  0  0  0  0
   10.6597    3.5751    1.0676 C   0  0  0  0  0
   10.2968    3.0023   -0.1359 C   0  0  0  0  0
   11.3037    3.2174   -1.0353 N   0  0  0  0  0
   12.3177    3.9397   -0.4514 C   0  0  0  0  0
   13.5420    4.3668   -0.9810 C   0  0  0  0  0
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   14.0437    5.3546    1.1797 C   0  0  0  0  0
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    7.6426    4.5097    1.7200 C   0  0  0  0  0
    6.9912    3.4625    1.6783 O   0  0  0  0  0
    7.1234    5.5765    1.0429 N   0  0  0  0  0
    7.5725    6.9709    0.9071 C   0  0  0  0  0
    7.5140    7.7343    2.2423 C   0  0  0  0  0
    7.3316    9.2261    2.0766 C   0  0  0  0  0
    8.4383   10.0877    2.0950 C   0  0  0  0  0
    8.2832   11.4768    1.9471 C   0  0  0  0  0
    9.3879   12.3444    1.9706 C   0  0  0  0  0
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    7.9414   14.2509    1.6553 C   0  0  0  0  0
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    9.1811    6.5356   -1.0204 N   0  0  0  0  0
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    5.8591    5.6622   -4.0816 O   0  0  0  0  0
    7.0906    3.8466   -3.7044 O   0  0  0  0  0
    7.8880    7.7821   -2.6504 C   0  0  0  0  0
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    8.7189    8.4578   -3.4993 N   0  0  0  0  0
    9.8922    7.9665   -4.2032 C   0  0  0  0  0
    9.5194    7.2239   -5.4888 C   0  0  0  0  0
   10.7278    6.6071   -6.1453 C   0  0  0  0  0
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   12.9999    5.4745   -7.3348 C   0  0  0  0  0
   12.6449    6.7910   -7.6224 C   0  0  0  0  0
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    8.6532    0.2606    3.5766 H   0  0  0  0  0
    7.0737    0.2973    4.3409 H   0  0  0  0  0
    8.3908   -0.6305    5.0907 H   0  0  0  0  0
    8.1661    2.3083    7.3573 H   0  0  0  0  0
    7.8945    0.5834    7.1897 H   0  0  0  0  0
    6.7228    1.7393    6.5105 H   0  0  0  0  0
    8.4194    5.8020    4.3151 H   0  0  0  0  0
    9.4335    5.5794    2.3156 H   0  0  0  0  0
    9.3658    2.5288    2.3577 H   0  0  0  0  0
   10.6073    3.4625    3.1790 H   0  0  0  0  0
    9.4216    2.4269   -0.4109 H   0  0  0  0  0
   11.3226    2.8673   -1.9825 H   0  0  0  0  0
   13.8277    4.1457   -2.0044 H   0  0  0  0  0
   15.3620    5.4178   -0.5151 H   0  0  0  0  0
   14.7250    5.9102    1.8195 H   0  0  0  0  0
   12.5554    5.1346    2.7256 H   0  0  0  0  0
    6.2117    5.3563    0.6616 H   0  0  0  0  0
    6.8643    7.4356    0.2116 H   0  0  0  0  0
    8.4078    7.5559    2.8504 H   0  0  0  0  0
    6.6759    7.3598    2.8457 H   0  0  0  0  0
    9.4370    9.6727    2.2273 H   0  0  0  0  0
   10.3924   11.9488    2.1035 H   0  0  0  0  0
   10.0814   14.3811    1.8479 H   0  0  0  0  0
    7.8065   15.3233    1.5432 H   0  0  0  0  0
    5.8438   13.8331    1.4939 H   0  0  0  0  0
    4.8810   11.5409    1.6134 H   0  0  0  0  0
    5.1783    9.1246    1.8766 H   0  0  0  0  0
   10.1666    6.6471   -1.2473 H   0  0  0  0  0
    8.9153    5.9029   -2.9392 H   0  0  0  0  0
    6.2337    5.9784   -1.4877 H   0  0  0  0  0
    7.3197    4.5867   -1.4011 H   0  0  0  0  0
    6.6620    3.6641   -4.5690 H   0  0  0  0  0
    8.3831    9.3885   -3.7240 H   0  0  0  0  0
   10.4726    7.3269   -3.5306 H   0  0  0  0  0
   10.5140    8.8397   -4.4329 H   0  0  0  0  0
    9.0273    7.9111   -6.1888 H   0  0  0  0  0
    8.7783    6.4413   -5.2834 H   0  0  0  0  0
   10.5016    4.6817   -5.1767 H   0  0  0  0  0
   12.5033    3.6939   -6.2339 H   0  0  0  0  0
   13.8787    5.0353   -7.7998 H   0  0  0  0  0
   13.2480    7.3776   -8.3110 H   0  0  0  0  0
   11.2525    8.3854   -7.2665 H   0  0  0  0  0
  1  2  1  0  0  0
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 53 98  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118224

>  <PubChem CID>
44344961

>  <Formula>
C41H45N5O7

>  <Molecular Weight>
719.839000

>  <IUPAC Name>
(3R)-3-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NC(CC(=O)O)C(=O)NCCC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC4=CC=CC=C4C=C3)C(=O)N[C@H](CC(=O)O)C(=O)NCCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C41H45N5O7/c1-41(2,3)53-40(52)46-34(23-30-25-43-32-16-10-9-15-31(30)32)39(51)44-33(22-27-17-18-28-13-7-8-14-29(28)21-27)38(50)45-35(24-36(47)48)37(49)42-20-19-26-11-5-4-6-12-26/h4-18,21,25,33-35,43H,19-20,22-24H2,1-3H3,(H,42,49)(H,44,51)(H,45,50)(H,46,52)(H,47,48)/t33-,34+,35-/m1/s1

>  <InChI Key>
DXAYQBBNXHICOM-GVBYMILNSA-N

