
 CHEMBL45278

 68 70  0  0  0  0  0  0  0  0999 V2000
   10.1138   -0.6240    4.9394 C   0  0  0  0  0
    9.1418    0.5486    4.7750 C   0  0  0  0  0
    9.9426    1.8400    4.5503 C   0  0  0  0  0
    8.1452    0.3087    3.6098 C   0  0  0  0  0
    7.2016   -0.8751    3.7643 C   0  0  0  0  0
    6.7982   -1.5754    2.6127 C   0  0  0  0  0
    5.9551   -2.6847    2.7023 C   0  0  0  0  0
    5.4960   -3.1109    3.9446 C   0  0  0  0  0
    5.8632   -2.4151    5.0941 C   0  0  0  0  0
    6.6984   -1.2972    5.0037 C   0  0  0  0  0
    7.3400    1.4992    3.4574 O   0  0  0  0  0
    7.2044    1.9583    2.1935 C   0  0  0  0  0
    7.6328    1.4155    1.1875 O   0  0  0  0  0
    6.5597    3.1510    2.2070 N   0  0  0  0  0
    6.1441    3.9479    1.0313 C   0  0  0  0  0
    5.4025    3.1101   -0.0308 C   0  0  0  0  0
    5.2450    5.1335    1.5073 C   0  0  0  0  0
    3.9101    4.8890    2.1940 C   0  0  0  0  0
    3.0763    6.0054    2.3934 C   0  0  0  0  0
    1.8285    5.8780    3.0072 C   0  0  0  0  0
    1.3914    4.6305    3.4386 C   0  0  0  0  0
    2.2088    3.5175    3.2678 C   0  0  0  0  0
    3.4613    3.6471    2.6594 C   0  0  0  0  0
    7.4009    4.5823    0.3274 C   0  0  0  0  0
    7.4724    5.7803    0.0522 O   0  0  0  0  0
    8.3636    3.6913   -0.0892 N   0  0  0  0  0
    9.5245    4.0666   -0.8828 C   0  0  0  0  0
   10.5732    4.7305    0.0154 C   0  0  0  0  0
   10.0104    2.8499   -1.6652 C   0  0  0  0  0
   11.3093    2.3291   -1.5619 C   0  0  0  0  0
   11.6901    1.1974   -2.2905 C   0  0  0  0  0
   10.7798    0.5648   -3.1328 C   0  0  0  0  0
    9.4890    1.0684   -3.2569 C   0  0  0  0  0
    9.1111    2.2034   -2.5361 C   0  0  0  0  0
    9.5896   -1.5622    5.1442 H   0  0  0  0  0
   10.7969   -0.4443    5.7772 H   0  0  0  0  0
   10.7190   -0.7648    4.0371 H   0  0  0  0  0
    8.5938    0.6871    5.7144 H   0  0  0  0  0
   10.4386    1.8346    3.5737 H   0  0  0  0  0
   10.7113    1.9630    5.3210 H   0  0  0  0  0
    9.2922    2.7200    4.5964 H   0  0  0  0  0
    8.7626    0.1362    2.7161 H   0  0  0  0  0
    7.1467   -1.2593    1.6304 H   0  0  0  0  0
    5.6614   -3.2158    1.8012 H   0  0  0  0  0
    4.8497   -3.9812    4.0174 H   0  0  0  0  0
    5.5010   -2.7439    6.0647 H   0  0  0  0  0
    6.9552   -0.7736    5.9208 H   0  0  0  0  0
    6.3144    3.4871    3.1286 H   0  0  0  0  0
    6.0523    2.3685   -0.5075 H   0  0  0  0  0
    5.0261    3.7522   -0.8359 H   0  0  0  0  0
    4.5560    2.5581    0.3841 H   0  0  0  0  0
    5.0298    5.7653    0.6327 H   0  0  0  0  0
    5.8357    5.7536    2.1973 H   0  0  0  0  0
    3.3976    6.9919    2.0625 H   0  0  0  0  0
    1.1986    6.7531    3.1440 H   0  0  0  0  0
    0.4172    4.5249    3.9082 H   0  0  0  0  0
    1.8720    2.5404    3.6058 H   0  0  0  0  0
    4.0562    2.7450    2.5567 H   0  0  0  0  0
    8.2672    2.7075    0.1652 H   0  0  0  0  0
    9.2035    4.8179   -1.6163 H   0  0  0  0  0
   10.9168    4.0483    0.8017 H   0  0  0  0  0
   10.1618    5.6145    0.5147 H   0  0  0  0  0
   11.4438    5.0578   -0.5638 H   0  0  0  0  0
   12.0508    2.7861   -0.9126 H   0  0  0  0  0
   12.7005    0.8075   -2.1953 H   0  0  0  0  0
   11.0761   -0.3194   -3.6904 H   0  0  0  0  0
    8.7733    0.5772   -3.9107 H   0  0  0  0  0
    8.0953    2.5801   -2.6460 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 24  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL45278

>  <PubChem CID>
10575877

>  <Formula>
C29H34N2O3

>  <Molecular Weight>
458.602000

>  <IUPAC Name>
[(1S)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=CC=C1)OC(=O)NC(C)(CC2=CC=CC=C2)C(=O)NC(C)C3=CC=CC=C3

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)[C@@](C)(CC2=CC=CC=C2)NC(=O)O[C@H](C3=CC=CC=C3)C(C)C

>  <InChI Std. ID>
InChI=1S/C29H34N2O3/c1-21(2)26(25-18-12-7-13-19-25)34-28(33)31-29(4,20-23-14-8-5-9-15-23)27(32)30-22(3)24-16-10-6-11-17-24/h5-19,21-22,26H,20H2,1-4H3,(H,30,32)(H,31,33)/t22-,26-,29+/m0/s1

>  <InChI Key>
BDGXZMAYXTZKCG-ALYLKEMTSA-N

