
 CHEMBL171763

 60 61  0  0  0  0  0  0  0  0999 V2000
   -2.4305   -0.7595   -2.8611 C   0  0  0  0  0
   -2.7650   -0.0951   -1.5492 C   0  0  0  0  0
   -2.6121   -0.8985   -0.4024 C   0  0  0  0  0
   -2.8582   -0.3814    0.8597 C   0  0  0  0  0
   -3.2477    0.9377    1.0144 C   0  0  0  0  0
   -3.3966    1.7754   -0.1036 C   0  0  0  0  0
   -3.1617    1.2619   -1.4082 C   0  0  0  0  0
   -3.3328    2.1633   -2.6210 C   0  0  0  0  0
   -2.1287    3.0610   -2.9666 C   0  0  0  0  0
   -0.8269    2.2567   -3.1446 C   0  0  0  0  0
   -0.1022    1.9500   -2.1933 O   0  0  0  0  0
   -0.5263    1.8775   -4.4309 N   0  0  0  0  0
    0.6351    1.0476   -4.7595 C   0  0  0  0  0
    0.4270    0.4138   -6.1330 C   0  0  0  0  0
    2.0038    1.7814   -4.7080 C   0  0  0  0  0
    2.8521    1.6556   -5.5902 O   0  0  0  0  0
    2.2588    2.4447   -3.5249 N   0  0  0  0  0
    3.5598    2.9857   -3.1855 C   0  0  0  0  0
    3.5573    4.5124   -3.2097 C   0  0  0  0  0
    4.9162    5.1098   -2.8200 C   0  0  0  0  0
    6.0357    4.7587   -3.7707 C   0  0  0  0  0
    7.1422    4.0215   -3.3268 C   0  0  0  0  0
    8.1601    3.6672   -4.2146 C   0  0  0  0  0
    8.0849    4.0492   -5.5524 C   0  0  0  0  0
    6.9969    4.7937   -6.0018 C   0  0  0  0  0
    5.9804    5.1515   -5.1151 C   0  0  0  0  0
   -2.4199    3.8490   -4.1996 N   0  0  0  0  0
   -3.8409    3.1933    0.1472 C   0  0  0  0  0
   -2.7268   -1.1450    1.9812 O   0  0  0  0  0
   -1.3487   -0.9128   -2.9302 H   0  0  0  0  0
   -2.7469   -0.1996   -3.7408 H   0  0  0  0  0
   -2.9265   -1.7349   -2.9223 H   0  0  0  0  0
   -2.2946   -1.9318   -0.5149 H   0  0  0  0  0
   -3.4324    1.3130    2.0180 H   0  0  0  0  0
   -4.2134    2.7990   -2.4560 H   0  0  0  0  0
   -3.6235    1.5682   -3.4926 H   0  0  0  0  0
   -1.9313    3.7806   -2.1644 H   0  0  0  0  0
   -0.9178    2.4732   -5.1528 H   0  0  0  0  0
    0.6897    0.2462   -4.0113 H   0  0  0  0  0
   -0.5155   -0.1422   -6.1711 H   0  0  0  0  0
    1.2395   -0.2790   -6.3768 H   0  0  0  0  0
    0.3950    1.1790   -6.9172 H   0  0  0  0  0
    1.5550    2.3792   -2.7887 H   0  0  0  0  0
    4.3124    2.5814   -3.8689 H   0  0  0  0  0
    3.7962    2.6259   -2.1781 H   0  0  0  0  0
    2.8008    4.8816   -2.5054 H   0  0  0  0  0
    3.2493    4.8672   -4.2006 H   0  0  0  0  0
    5.1720    4.7890   -1.8019 H   0  0  0  0  0
    4.8336    6.2032   -2.7797 H   0  0  0  0  0
    7.2154    3.7063   -2.2886 H   0  0  0  0  0
    9.0083    3.0855   -3.8638 H   0  0  0  0  0
    8.8712    3.7634   -6.2458 H   0  0  0  0  0
    6.9334    5.0889   -7.0457 H   0  0  0  0  0
    5.1358    5.7277   -5.4859 H   0  0  0  0  0
   -3.1476    4.5299   -3.9674 H   0  0  0  0  0
   -2.8541    3.2389   -4.8911 H   0  0  0  0  0
   -3.1639    3.9081   -0.3263 H   0  0  0  0  0
   -3.8443    3.4292    1.2172 H   0  0  0  0  0
   -4.8578    3.3426   -0.2274 H   0  0  0  0  0
   -2.4190   -2.0273    1.7181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 27  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL171763

>  <PubChem CID>
13656668

>  <Formula>
C23H31N3O3

>  <Molecular Weight>
397.519000

>  <IUPAC Name>
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)NC(C)C(=O)NCCCC2=CC=CC=C2)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1CC(C(=O)N[C@H](C)C(=O)NCCCC2=CC=CC=C2)N)C)O

>  <InChI Std. ID>
InChI=1S/C23H31N3O3/c1-15-12-19(27)13-16(2)20(15)14-21(24)23(29)26-17(3)22(28)25-11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12-13,17,21,27H,7,10-11,14,24H2,1-3H3,(H,25,28)(H,26,29)/t17-,21?/m1/s1

>  <InChI Key>
DGIVTTGQFOQCPP-OQHSHRKDSA-N

