
 LANEPITANT

 86 90  0  0  0  0  0  0  0  0999 V2000
    2.5764    2.6741   -1.6036 C   0  0  0  0  0
    1.8671    2.2331   -0.3499 C   0  0  0  0  0
    0.6758    2.5027   -0.2031 O   0  0  0  0  0
    2.6046    1.5512    0.6059 N   0  0  0  0  0
    1.8802    0.8615    1.6831 C   0  0  0  0  0
    1.8992   -0.6495    1.5365 C   0  0  0  0  0
    2.8868   -1.4017    2.1998 C   0  0  0  0  0
    2.9460   -2.7885    2.0625 C   0  0  0  0  0
    2.0134   -3.4454    1.2677 C   0  0  0  0  0
    1.0171   -2.7182    0.6150 C   0  0  0  0  0
    0.9484   -1.3267    0.7521 C   0  0  0  0  0
    0.0107   -0.5578    0.1175 O   0  0  0  0  0
   -1.2616   -1.1627   -0.0815 C   0  0  0  0  0
    4.0700    1.4898    0.6214 C   0  0  0  0  0
    4.7974    2.8078    1.0091 C   0  0  0  0  0
    4.3681    3.3029    2.4070 C   0  0  0  0  0
    4.7996    4.7079    2.7137 C   0  0  0  0  0
    6.0257    5.1061    3.2096 C   0  0  0  0  0
    6.0031    6.4646    3.3774 N   0  0  0  0  0
    4.7761    6.9700    3.0170 C   0  0  0  0  0
    4.2996    8.2869    3.0460 C   0  0  0  0  0
    2.9892    8.5116    2.6158 C   0  0  0  0  0
    2.1918    7.4607    2.1699 C   0  0  0  0  0
    2.6842    6.1503    2.1477 C   0  0  0  0  0
    4.0022    5.8936    2.5825 C   0  0  0  0  0
    6.2464    2.5502    0.9698 N   0  0  0  0  0
    7.0550    2.5164   -0.1313 C   0  0  0  0  0
    8.1487    1.9558   -0.0404 O   0  0  0  0  0
    6.6102    3.2106   -1.4246 C   0  0  0  0  0
    6.6359    4.6773   -1.2617 N   0  0  0  0  0
    7.9776    5.1947   -0.9521 C   0  0  0  0  0
    8.9361    5.1601   -2.1388 C   0  0  0  0  0
    8.3977    5.8968   -3.3794 C   0  0  0  0  0
    6.9490    5.4418   -3.6541 C   0  0  0  0  0
    6.0541    5.3792   -2.4119 C   0  0  0  0  0
    8.6242    7.3551   -3.4201 N   0  0  0  0  0
    7.6838    8.2316   -2.7282 C   0  0  0  0  0
    8.2244    9.6509   -2.5447 C   0  0  0  0  0
    9.5056    9.6445   -1.7138 C   0  0  0  0  0
   10.3813    8.4261   -2.0023 C   0  0  0  0  0
   10.0297    7.7641   -3.3341 C   0  0  0  0  0
    3.2380    1.8942   -1.9859 H   0  0  0  0  0
    3.1279    3.5987   -1.4229 H   0  0  0  0  0
    1.8308    2.8657   -2.3846 H   0  0  0  0  0
    0.8432    1.2083    1.7453 H   0  0  0  0  0
    2.3375    1.1453    2.6398 H   0  0  0  0  0
    3.6232   -0.9088    2.8296 H   0  0  0  0  0
    3.7223   -3.3538    2.5708 H   0  0  0  0  0
    2.0624   -4.5250    1.1503 H   0  0  0  0  0
    0.3165   -3.2588   -0.0131 H   0  0  0  0  0
   -1.2257   -1.8976   -0.8914 H   0  0  0  0  0
   -1.9619   -0.3765   -0.3802 H   0  0  0  0  0
   -1.6395   -1.6143    0.8424 H   0  0  0  0  0
    4.4071    1.1580   -0.3657 H   0  0  0  0  0
    4.3915    0.7033    1.3136 H   0  0  0  0  0
    4.5634    3.5822    0.2743 H   0  0  0  0  0
    4.7603    2.6304    3.1814 H   0  0  0  0  0
    3.2773    3.2719    2.4984 H   0  0  0  0  0
    6.9141    4.5397    3.4546 H   0  0  0  0  0
    6.7699    7.0217    3.7268 H   0  0  0  0  0
    4.9186    9.1076    3.3936 H   0  0  0  0  0
    2.5868    9.5219    2.6299 H   0  0  0  0  0
    1.1748    7.6558    1.8388 H   0  0  0  0  0
    2.0475    5.3411    1.8002 H   0  0  0  0  0
    6.6637    2.0859    1.7668 H   0  0  0  0  0
    5.6003    2.8645   -1.6637 H   0  0  0  0  0
    7.2547    2.8660   -2.2411 H   0  0  0  0  0
    8.4259    4.6499   -0.1135 H   0  0  0  0  0
    7.8828    6.2161   -0.5724 H   0  0  0  0  0
    9.9135    5.5428   -1.8309 H   0  0  0  0  0
    9.1273    4.1152   -2.4170 H   0  0  0  0  0
    8.9764    5.5153   -4.2337 H   0  0  0  0  0
    6.4839    6.0800   -4.4157 H   0  0  0  0  0
    6.9871    4.4385   -4.1005 H   0  0  0  0  0
    5.7864    6.3921   -2.0941 H   0  0  0  0  0
    5.0956    4.9192   -2.6842 H   0  0  0  0  0
    7.4400    7.8573   -1.7329 H   0  0  0  0  0
    6.7511    8.2883   -3.3000 H   0  0  0  0  0
    8.4213   10.1027   -3.5252 H   0  0  0  0  0
    7.4729   10.2814   -2.0559 H   0  0  0  0  0
   10.0654   10.5670   -1.9052 H   0  0  0  0  0
    9.2557    9.6528   -0.6455 H   0  0  0  0  0
   11.4368    8.7218   -1.9977 H   0  0  0  0  0
   10.2649    7.7028   -1.1862 H   0  0  0  0  0
   10.2239    8.4795   -4.1439 H   0  0  0  0  0
   10.7124    6.9277   -3.5269 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  4  1  0  0  0
  2  3  2  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  2  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 24 64  1  0  0  0
 26 27  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
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 38 39  1  0  0  0
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 38 80  1  0  0  0
 39 40  1  0  0  0
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 40 84  1  0  0  0
 41 85  1  0  0  0
 41 86  1  0  0  0
M  END

>  <Chemical Name>
LANEPITANT

>  <PubChem CID>
3086681

>  <Formula>
C33H45N5O3

>  <Molecular Weight>
559.755000

>  <IUPAC Name>
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)N(CC1=CC=CC=C1OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5

>  <Isomeric SMILES>
CC(=O)N(CC1=CC=CC=C1OC)C[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1

>  <InChI Key>
CVXJAPZTZWLRBP-MUUNZHRXSA-N

