
 CHEMBL409907

 74 77  0  0  0  0  0  0  0  0999 V2000
    9.4277    0.1413   -2.1993 C   0  0  0  0  0
    9.7017   -0.5043   -0.8664 C   0  0  0  0  0
   10.8383   -1.3269   -0.7685 C   0  0  0  0  0
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    7.8060    0.8041    0.2482 C   0  0  0  0  0
    6.3337    0.4567    0.5464 C   0  0  0  0  0
    5.2932    1.6489    0.5030 C   0  0  0  0  0
    4.1814    1.4645   -0.0098 O   0  0  0  0  0
    5.5400    2.8529    1.1278 N   0  0  0  0  0
    6.7967    3.3486    1.6677 C   0  0  0  0  0
    6.5355    4.7774    2.1110 C   0  0  0  0  0
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    4.5448    3.9346    1.0861 C   0  0  0  0  0
    3.5612    3.8593    2.2803 C   0  0  0  0  0
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    2.3752    3.2136    2.0314 N   0  0  0  0  0
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    1.9559    0.8134    4.1300 C   0  0  0  0  0
    3.0652    0.3539    3.4080 C   0  0  0  0  0
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   -0.6109    4.5049    3.1882 O   0  0  0  0  0
    1.4178    5.3200    3.9715 N   0  0  0  0  0
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   -0.3319    8.5414    4.5537 C   0  0  0  0  0
    0.5944    9.2637    5.2214 N   0  0  0  0  0
    1.7755    8.6527    5.4575 C   0  0  0  0  0
    2.0648    7.3592    5.0548 C   0  0  0  0  0
    5.8687   -0.5827   -0.4126 N   0  0  0  0  0
    8.4579   -0.7506    2.7725 C   0  0  0  0  0
   12.3155   -2.6716    0.4792 O   0  0  0  0  0
    8.4104   -0.0867   -2.5315 H   0  0  0  0  0
   10.1099   -0.2277   -2.9735 H   0  0  0  0  0
    9.5673    1.2249   -2.1345 H   0  0  0  0  0
   11.4840   -1.4865   -1.6290 H   0  0  0  0  0
   10.6475   -2.2330    2.4888 H   0  0  0  0  0
    7.8348    1.3647   -0.6924 H   0  0  0  0  0
    8.1764    1.5058    0.9931 H   0  0  0  0  0
    6.2273    0.0357    1.5476 H   0  0  0  0  0
    7.5275    3.3751    0.8556 H   0  0  0  0  0
    7.1385    2.7084    2.4858 H   0  0  0  0  0
    6.2335    4.8020    3.1628 H   0  0  0  0  0
    7.4205    5.4108    2.0054 H   0  0  0  0  0
    4.8478    6.0691    1.5865 H   0  0  0  0  0
    5.7950    5.4660    0.2110 H   0  0  0  0  0
    3.9789    3.9220    0.1481 H   0  0  0  0  0
    2.3396    2.6178    1.2059 H   0  0  0  0  0
    0.5448    2.4341    2.5113 H   0  0  0  0  0
    0.9166    2.4239    5.0691 H   0  0  0  0  0
    2.6047    2.7306    4.7862 H   0  0  0  0  0
    3.7782    1.0568    2.9895 H   0  0  0  0  0
    4.1300   -1.3545    2.6367 H   0  0  0  0  0
    2.5587   -3.0001    3.6197 H   0  0  0  0  0
    0.6160   -2.2167    4.9480 H   0  0  0  0  0
    0.2179    0.1938    5.2696 H   0  0  0  0  0
    2.3912    5.0405    4.1078 H   0  0  0  0  0
   -0.9369    6.7448    3.5824 H   0  0  0  0  0
   -1.2701    9.0565    4.3648 H   0  0  0  0  0
    2.4988    9.2482    6.0051 H   0  0  0  0  0
    3.0364    6.9358    5.2837 H   0  0  0  0  0
    5.9616   -0.2164   -1.3610 H   0  0  0  0  0
    4.8558   -0.6824   -0.2892 H   0  0  0  0  0
    8.3451    0.3083    3.0220 H   0  0  0  0  0
    8.9622   -1.2245    3.6221 H   0  0  0  0  0
    7.4793   -1.2290    2.6839 H   0  0  0  0  0
   12.4604   -2.9576    1.3958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
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  6  7  2  0  0  0
  6 38  1  0  0  0
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  9 47  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
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 35 67  1  0  0  0
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 38 73  1  0  0  0
 39 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL409907

>  <PubChem CID>
44346002

>  <Formula>
C30H35N5O4

>  <Molecular Weight>
529.641000

>  <IUPAC Name>
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylamino)propan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CC=NC=C4)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=CC=NC=C4)N)C)O

>  <InChI Std. ID>
InChI=1S/C30H35N5O4/c1-19-15-23(36)16-20(2)24(19)18-25(31)30(39)35-14-6-9-27(35)29(38)34-26(17-21-7-4-3-5-8-21)28(37)33-22-10-12-32-13-11-22/h3-5,7-8,10-13,15-16,25-27,36H,6,9,14,17-18,31H2,1-2H3,(H,34,38)(H,32,33,37)/t25-,26-,27-/m0/s1

>  <InChI Key>
AMHQCADGPIEYBO-QKDODKLFSA-N

