
 CHEMBL3735614

 57 58  0  0  0  0  0  0  0  0999 V2000
   -0.7797   -1.6334   -4.2299 C   0  0  0  0  0
   -1.8247   -1.2913   -3.3755 C   0  0  0  0  0
   -1.6115   -0.3870   -2.3310 C   0  0  0  0  0
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    0.6913   -0.1601   -3.0037 C   0  0  0  0  0
    0.4768   -1.0652   -4.0462 C   0  0  0  0  0
   -0.1490    1.1715   -0.9621 C   0  0  0  0  0
    1.2684    1.0929   -0.3441 C   0  0  0  0  0
    1.3754    1.8367    0.8836 O   0  0  0  0  0
    2.6947    1.7064    1.4079 C   0  0  0  0  0
    3.0164    2.5553    2.6389 C   0  0  0  0  0
    4.0165    2.3383    3.3214 O   0  0  0  0  0
    2.1620    3.6031    2.8750 N   0  0  0  0  0
    2.3285    4.4996    4.0194 C   0  0  0  0  0
    3.0791    5.7827    3.6326 C   0  0  0  0  0
    4.5302    5.5375    3.2011 C   0  0  0  0  0
    5.3033    6.8316    2.9458 C   0  0  0  0  0
    5.4235    7.6334    4.1460 N   0  0  0  0  0
    4.8086    8.8403    4.2799 C   0  0  0  0  0
    4.1797    9.4246    3.4113 O   0  0  0  0  0
    4.9350    9.3505    5.5295 N   0  0  0  0  0
    0.9815    4.8973    4.6373 C   0  0  0  0  0
    0.8151    5.5073    5.6842 O   0  0  0  0  0
   -0.0842    4.5832    3.8630 O   0  0  0  0  0
   -0.5269    2.5974   -1.3552 C   0  0  0  0  0
   -1.6392    3.2144   -0.7590 C   0  0  0  0  0
   -1.9984    4.5206   -1.0977 C   0  0  0  0  0
   -1.2531    5.2279   -2.0376 C   0  0  0  0  0
   -0.1516    4.6284   -2.6432 C   0  0  0  0  0
    0.2083    3.3218   -2.3071 C   0  0  0  0  0
   -0.9458   -2.3357   -5.0425 H   0  0  0  0  0
   -2.8097   -1.7262   -3.5247 H   0  0  0  0  0
   -2.4462   -0.1285   -1.6827 H   0  0  0  0  0
    1.6831    0.2720   -2.9061 H   0  0  0  0  0
    1.2921   -1.3219   -4.7181 H   0  0  0  0  0
   -0.8315    0.8582   -0.1581 H   0  0  0  0  0
    2.0238    1.4706   -1.0429 H   0  0  0  0  0
    1.5024    0.0426   -0.1245 H   0  0  0  0  0
    3.4241    1.9929    0.6404 H   0  0  0  0  0
    2.8570    0.6593    1.6887 H   0  0  0  0  0
    1.2906    3.6394    2.3476 H   0  0  0  0  0
    2.8762    3.9593    4.8011 H   0  0  0  0  0
    3.0697    6.4597    4.4952 H   0  0  0  0  0
    2.5430    6.3010    2.8270 H   0  0  0  0  0
    4.5467    4.9468    2.2781 H   0  0  0  0  0
    5.0476    4.9538    3.9722 H   0  0  0  0  0
    4.8309    7.4081    2.1434 H   0  0  0  0  0
    6.3229    6.5882    2.6291 H   0  0  0  0  0
    5.7651    7.1891    4.9846 H   0  0  0  0  0
    5.7745    9.1494    6.0496 H   0  0  0  0  0
    4.5702   10.2895    5.6259 H   0  0  0  0  0
   -0.8422    4.9601    4.3566 H   0  0  0  0  0
   -2.2341    2.6818   -0.0205 H   0  0  0  0  0
   -2.8603    4.9860   -0.6270 H   0  0  0  0  0
   -1.5315    6.2449   -2.3002 H   0  0  0  0  0
    0.4278    5.1775   -3.3807 H   0  0  0  0  0
    1.0666    2.8755   -2.8018 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7 25  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735614

>  <PubChem CID>
127035774

>  <Formula>
C22H27N3O5

>  <Molecular Weight>
413.474000

>  <IUPAC Name>
(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(COCC(=O)NC(CCCNC(=O)N)C(=O)O)C2=CC=CC=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(COCC(=O)N[C@@H](CCCNC(=O)N)C(=O)O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C22H27N3O5/c23-22(29)24-13-7-12-19(21(27)28)25-20(26)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1

>  <InChI Key>
LPAZKPNBAOESOP-IBGZPJMESA-N

