
 CHEMBL372619

 76 79  0  0  0  0  0  0  0  0999 V2000
    1.8076   -0.2382    1.3334 C   0  0  0  0  0
    2.4579   -0.6874    0.0246 C   0  0  0  0  0
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    6.4746   -0.1014   -0.5875 N   0  0  0  0  0
    6.3645    0.5084   -1.9076 C   0  0  0  0  0
    5.7521    1.9330   -1.8046 C   0  0  0  0  0
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    0.5485    4.4033    3.5530 N   0  0  0  0  0
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    1.0991    0.5794    1.1645 H   0  0  0  0  0
    3.1593   -1.4990    0.2487 H   0  0  0  0  0
    0.6554   -0.5041   -1.1943 H   0  0  0  0  0
    0.8589   -2.0928   -0.4324 H   0  0  0  0  0
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    3.5464    0.0890   -1.6613 H   0  0  0  0  0
    4.1097    1.3857    1.0791 H   0  0  0  0  0
    7.1165   -0.8685   -0.4256 H   0  0  0  0  0
    5.6631   -0.1072   -2.4835 H   0  0  0  0  0
    4.4045    4.0755   -1.2757 H   0  0  0  0  0
    4.8767    3.6244    2.4407 H   0  0  0  0  0
    3.0841    3.9824    4.0486 H   0  0  0  0  0
    0.2530    4.3550    0.8039 H   0  0  0  0  0
    2.0409    4.0070   -0.7999 H   0  0  0  0  0
    0.8762    4.3714    4.5092 H   0  0  0  0  0
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   -1.2065    5.7524    5.1520 H   0  0  0  0  0
    4.9468    6.0971    0.2006 H   0  0  0  0  0
    7.8936    6.2218    0.2097 H   0  0  0  0  0
    5.7937    8.3920    0.7664 H   0  0  0  0  0
    6.5809    8.1030   -0.7889 H   0  0  0  0  0
    7.5398    8.6541    0.5972 H   0  0  0  0  0
    6.2118    6.7340    2.7258 H   0  0  0  0  0
    7.9453    7.0767    2.5596 H   0  0  0  0  0
    7.3575    5.4096    2.4989 H   0  0  0  0  0
    7.5049    0.9660   -3.6799 H   0  0  0  0  0
    8.3089    2.3042   -1.4056 H   0  0  0  0  0
    9.4565    1.9095   -2.7098 H   0  0  0  0  0
   10.2679    1.7806    0.4403 H   0  0  0  0  0
   11.2659   -0.1414    1.6714 H   0  0  0  0  0
   11.0186   -2.4491    0.8034 H   0  0  0  0  0
    9.7513   -2.8839   -1.2933 H   0  0  0  0  0
    7.7146   -1.6324   -2.7970 H   0  0  0  0  0
    9.0416   -0.8423   -3.7027 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  9 10  1  0  0  0
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  9 50  1  0  0  0
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 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL372619

>  <PubChem CID>
11577215

>  <Formula>
C30H38N4O4

>  <Molecular Weight>
518.658000

>  <IUPAC Name>
(2S)-2-(4-acetamidophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)N1C(C2=CC=C(C=C2)NC(=O)C)C(=O)NC(C)C)C3CC4=CC=CC=C4C3

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C2=CC=C(C=C2)NC(=O)C)C(=O)NC(C)C)C3CC4=CC=CC=C4C3

>  <InChI Std. ID>
InChI=1S/C30H38N4O4/c1-17(2)14-25-28(36)33-26(23-15-21-8-6-7-9-22(21)16-23)30(38)34(25)27(29(37)31-18(3)4)20-10-12-24(13-11-20)32-19(5)35/h6-13,17-18,23,25-27H,14-16H2,1-5H3,(H,31,37)(H,32,35)(H,33,36)/t25-,26-,27+/m1/s1

>  <InChI Key>
ATGORNGJKHFGTD-PFBJBMPXSA-N

