
 CHEMBL324267

 95 99  0  0  0  0  0  0  0  0999 V2000
   13.4726   17.8375   11.5386 C   0  0  0  0  0
   14.5092   17.4967   10.6223 O   0  0  0  0  0
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   13.8244   15.5533    4.2013 N   0  0  0  0  0
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   14.6261   15.1592    2.0865 O   0  0  0  0  0
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   13.9360   18.0249   12.5122 H   0  0  0  0  0
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   12.1057   16.7859    9.5026 H   0  0  0  0  0
   13.3456   18.8698    4.8440 H   0  0  0  0  0
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   15.1627   17.1268    4.2982 H   0  0  0  0  0
   13.8797   17.3124    3.1017 H   0  0  0  0  0
   13.7582   15.1412    5.1264 H   0  0  0  0  0
   14.2647   12.9099    4.3079 H   0  0  0  0  0
   11.9462   13.3636    2.3104 H   0  0  0  0  0
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   11.4918   10.3936    4.8019 H   0  0  0  0  0
   14.8880   13.0969    1.4951 H   0  0  0  0  0
   16.0451    9.6393    1.4908 H   0  0  0  0  0
   16.8056   11.2139    1.2732 H   0  0  0  0  0
   14.9814   11.8502   -0.3547 H   0  0  0  0  0
   14.2102   10.2744   -0.0948 H   0  0  0  0  0
   14.6749   10.7844   -2.6204 H   0  0  0  0  0
   17.4070   10.0301   -3.3734 H   0  0  0  0  0
   14.9824    8.3087   -4.1414 H   0  0  0  0  0
   16.3299    7.8000   -3.1513 H   0  0  0  0  0
   18.8792    7.4947   -4.5165 H   0  0  0  0  0
   19.2850    6.8883   -6.9163 H   0  0  0  0  0
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   15.6469    7.1857  -10.3203 H   0  0  0  0  0
   13.8165    8.0601   -8.9088 H   0  0  0  0  0
   14.1830    8.5029   -6.5020 H   0  0  0  0  0
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   16.2239   12.8993   -6.4532 H   0  0  0  0  0
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   18.7256   13.2424   -6.3220 H   0  0  0  0  0
   18.0819   13.4227   -7.9427 H   0  0  0  0  0
   18.4385   11.6710   -9.6632 H   0  0  0  0  0
   19.2737   10.2580  -11.5093 H   0  0  0  0  0
   20.7898    8.4959  -12.3263 H   0  0  0  0  0
   22.4087    7.4267  -10.7812 H   0  0  0  0  0
   22.5265    8.1342   -8.4227 H   0  0  0  0  0
   21.7305    9.6061   -6.5755 H   0  0  0  0  0
   20.2404   11.3746   -5.7638 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 54  1  0  0  0
  1 55  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
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 52 95  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL324267

>  <PubChem CID>
44344903

>  <Formula>
C40H43N5O7

>  <Molecular Weight>
705.812000

>  <IUPAC Name>
(3R)-3-[[4-[[(2R)-3-(1H-indol-3-yl)-1-(2-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCNC(=O)C(CC(=O)O)NC(=O)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCC4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCNC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)NCCC4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C40H43N5O7/c1-52-31-14-11-26(12-15-31)18-20-41-40(51)35(24-38(48)49)45-37(47)17-16-36(46)44-34(23-30-25-43-33-9-5-4-8-32(30)33)39(50)42-21-19-27-10-13-28-6-2-3-7-29(28)22-27/h2-15,22,25,34-35,43H,16-21,23-24H2,1H3,(H,41,51)(H,42,50)(H,44,46)(H,45,47)(H,48,49)/t34-,35-/m1/s1

>  <InChI Key>
BHLIDUBYXQPQGM-VSJLXWSYSA-N

