
 CHEMBL102526

 77 80  0  0  0  0  0  0  0  0999 V2000
   -2.3262    5.0701    3.3413 C   0  0  0  0  0
   -1.1700    4.1380    3.1267 C   0  0  0  0  0
    0.0559    4.6161    2.6350 C   0  0  0  0  0
    1.1303    3.7486    2.4239 C   0  0  0  0  0
    0.9651    2.3862    2.7051 C   0  0  0  0  0
   -0.2483    1.9018    3.1969 C   0  0  0  0  0
   -1.3129    2.7749    3.4063 C   0  0  0  0  0
    2.3903    4.1555    1.9389 N   0  0  0  0  0
    2.8206    5.4361    1.6698 C   0  0  0  0  0
    2.1805    6.4713    1.7910 O   0  0  0  0  0
    4.1200    5.4377    1.2206 N   0  0  0  0  0
    4.8643    6.6798    0.9799 C   0  0  0  0  0
    5.4836    7.1563    2.3057 C   0  0  0  0  0
    6.3879    8.3801    2.2005 C   0  0  0  0  0
    5.6520    9.6376    1.8156 C   0  0  0  0  0
    5.1630   10.4152    2.6233 O   0  0  0  0  0
    5.6280    9.7759    0.4620 O   0  0  0  0  0
    4.9786   10.9580   -0.0304 C   0  0  0  0  0
    3.5494   10.6351   -0.3778 C   0  0  0  0  0
    2.5531   10.7033    0.6050 C   0  0  0  0  0
    1.2468   10.3080    0.3187 C   0  0  0  0  0
    0.9228    9.8379   -0.9517 C   0  0  0  0  0
    1.8992    9.7851   -1.9437 C   0  0  0  0  0
    3.2048   10.1914   -1.6611 C   0  0  0  0  0
    5.9216    6.3056   -0.0861 C   0  0  0  0  0
    7.0379    5.9053    0.2579 O   0  0  0  0  0
    5.5267    6.2985   -1.4234 N   0  0  0  0  0
    4.2003    6.6995   -1.8851 C   0  0  0  0  0
    3.8130    6.0399   -3.1991 C   0  0  0  0  0
    4.8284    6.3268   -4.3156 C   0  0  0  0  0
    6.2433    6.5975   -3.7778 C   0  0  0  0  0
    6.4929    5.8939   -2.4445 C   0  0  0  0  0
    4.8816    5.1545   -5.2946 C   0  0  0  0  0
    4.8973    3.9977   -4.8856 O   0  0  0  0  0
    4.9751    5.5534   -6.6165 N   0  0  0  0  0
    5.0350    4.7214   -7.7570 C   0  0  0  0  0
    5.0049    3.3263   -7.7064 C   0  0  0  0  0
    5.0771    2.5686   -8.8792 C   0  0  0  0  0
    5.1766    3.1987  -10.1162 C   0  0  0  0  0
    5.1991    4.5891  -10.1815 C   0  0  0  0  0
    5.1277    5.3466   -9.0079 C   0  0  0  0  0
   -3.1515    4.8044    2.6726 H   0  0  0  0  0
   -2.6704    5.0129    4.3790 H   0  0  0  0  0
   -2.0492    6.1098    3.1387 H   0  0  0  0  0
    0.1464    5.6764    2.4178 H   0  0  0  0  0
    1.7798    1.6833    2.5533 H   0  0  0  0  0
   -0.3628    0.8438    3.4174 H   0  0  0  0  0
   -2.2555    2.3892    3.7883 H   0  0  0  0  0
    3.0661    3.4227    1.7982 H   0  0  0  0  0
    4.6634    4.5890    1.2706 H   0  0  0  0  0
    4.1888    7.4548    0.6079 H   0  0  0  0  0
    6.0682    6.3391    2.7495 H   0  0  0  0  0
    4.6750    7.3688    3.0176 H   0  0  0  0  0
    7.2254    8.2233    1.5139 H   0  0  0  0  0
    6.8456    8.5713    3.1799 H   0  0  0  0  0
    5.5208   11.2723   -0.9302 H   0  0  0  0  0
    5.0446   11.7989    0.6706 H   0  0  0  0  0
    2.7943   11.0441    1.6108 H   0  0  0  0  0
    0.4887   10.3467    1.0965 H   0  0  0  0  0
   -0.0901    9.5050   -1.1621 H   0  0  0  0  0
    1.6452    9.4102   -2.9315 H   0  0  0  0  0
    3.9616   10.1285   -2.4393 H   0  0  0  0  0
    4.2408    7.7817   -2.0112 H   0  0  0  0  0
    3.4361    6.4754   -1.1392 H   0  0  0  0  0
    3.7014    4.9631   -3.0231 H   0  0  0  0  0
    2.8243    6.3966   -3.5129 H   0  0  0  0  0
    4.4959    7.2222   -4.8570 H   0  0  0  0  0
    7.0085    6.2955   -4.5028 H   0  0  0  0  0
    6.3612    7.6790   -3.6288 H   0  0  0  0  0
    6.4097    4.8068   -2.5584 H   0  0  0  0  0
    7.5107    6.1097   -2.1016 H   0  0  0  0  0
    4.9926    6.5478   -6.8012 H   0  0  0  0  0
    4.9257    2.7881   -6.7677 H   0  0  0  0  0
    5.0559    1.4832   -8.8191 H   0  0  0  0  0
    5.2352    2.6058  -11.0251 H   0  0  0  0  0
    5.2740    5.0842  -11.1463 H   0  0  0  0  0
    5.1473    6.4301   -9.0917 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
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  5 46  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 12 25  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
 14 54  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
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 29 66  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
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 31 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 73  1  0  0  0
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 41 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102526

>  <PubChem CID>
44334172

>  <Formula>
C32H36N4O5

>  <Molecular Weight>
556.663000

>  <IUPAC Name>
benzyl (4R)-4-[(3-methylphenyl)carbamoylamino]-5-oxo-5-[4-(phenylcarbamoyl)piperidin-1-yl]pentanoate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC(CCC(=O)OCC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)NC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H](CCC(=O)OCC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C32H36N4O5/c1-23-9-8-14-27(21-23)34-32(40)35-28(15-16-29(37)41-22-24-10-4-2-5-11-24)31(39)36-19-17-25(18-20-36)30(38)33-26-12-6-3-7-13-26/h2-14,21,25,28H,15-20,22H2,1H3,(H,33,38)(H2,34,35,40)/t28-/m1/s1

>  <InChI Key>
CMUWMWYXXQZCFH-MUUNZHRXSA-N

