
 CHEMBL169178

 80 83  0  0  0  0  0  0  0  0999 V2000
    4.7028    0.8612    4.7754 C   0  0  0  0  0
    4.8062    0.2346    3.3987 C   0  0  0  0  0
    5.2906    1.2086    2.4613 O   0  0  0  0  0
    4.3387    1.8784    1.7681 C   0  0  0  0  0
    3.1296    1.7213    1.8865 O   0  0  0  0  0
    4.8587    2.7744    0.8936 N   0  0  0  0  0
    6.2680    3.1423    0.7365 C   0  0  0  0  0
    7.0141    2.1538   -0.1662 C   0  0  0  0  0
    8.4623    2.4786   -0.3924 C   0  0  0  0  0
    9.3768    2.9380    0.5373 C   0  0  0  0  0
   10.5598    3.1880   -0.1059 N   0  0  0  0  0
   10.4661    2.8236   -1.4272 C   0  0  0  0  0
   11.4246    2.8774   -2.4456 C   0  0  0  0  0
   11.0595    2.3954   -3.7055 C   0  0  0  0  0
    9.7858    1.8828   -3.9354 C   0  0  0  0  0
    8.8338    1.8544   -2.9099 C   0  0  0  0  0
    9.1734    2.3408   -1.6300 C   0  0  0  0  0
    6.2464    4.5559    0.1251 C   0  0  0  0  0
    5.3703    4.9032   -0.6659 O   0  0  0  0  0
    7.2157    5.4175    0.5765 N   0  0  0  0  0
    7.2138    6.8417    0.2609 C   0  0  0  0  0
    6.7520    7.6771    1.4758 C   0  0  0  0  0
    5.2418    7.6360    1.8091 C   0  0  0  0  0
    4.7792    6.3178    2.4343 C   0  0  0  0  0
    4.9120    8.7738    2.7827 C   0  0  0  0  0
    8.6723    7.2379   -0.1086 C   0  0  0  0  0
    9.4710    7.5699    0.7745 O   0  0  0  0  0
    9.0842    7.1361   -1.4322 N   0  0  0  0  0
    8.4379    6.2771   -2.4232 C   0  0  0  0  0
    8.5152    6.9111   -3.8241 C   0  0  0  0  0
    9.9017    7.2300   -4.1616 N   0  0  0  0  0
   10.7897    7.7239   -3.2385 C   0  0  0  0  0
   11.8548    8.2062   -3.6216 O   0  0  0  0  0
   10.4613    7.5293   -1.7486 C   0  0  0  0  0
    7.8886    6.0103   -4.9063 C   0  0  0  0  0
    6.4251    5.7290   -4.6663 C   0  0  0  0  0
    5.4439    6.6533   -5.0467 C   0  0  0  0  0
    4.1020    6.4272   -4.7325 C   0  0  0  0  0
    3.7304    5.2807   -4.0329 C   0  0  0  0  0
    4.6962    4.3483   -3.6654 C   0  0  0  0  0
    6.0353    4.5673   -3.9856 C   0  0  0  0  0
    4.3335    0.1355    5.5055 H   0  0  0  0  0
    4.0303    1.7248    4.7640 H   0  0  0  0  0
    5.6822    1.2237    5.1050 H   0  0  0  0  0
    3.8475   -0.1943    3.0857 H   0  0  0  0  0
    5.5317   -0.5851    3.4167 H   0  0  0  0  0
    4.1754    3.3040    0.3598 H   0  0  0  0  0
    6.7168    3.1857    1.7356 H   0  0  0  0  0
    6.4998    2.1077   -1.1356 H   0  0  0  0  0
    6.9517    1.1435    0.2572 H   0  0  0  0  0
    9.2878    3.1330    1.5979 H   0  0  0  0  0
   11.3936    3.5625    0.3269 H   0  0  0  0  0
   12.4225    3.2652   -2.2677 H   0  0  0  0  0
   11.7870    2.4097   -4.5142 H   0  0  0  0  0
    9.5283    1.4946   -4.9181 H   0  0  0  0  0
    7.8462    1.4451   -3.1031 H   0  0  0  0  0
    7.9267    5.0896    1.2180 H   0  0  0  0  0
    6.5460    7.0660   -0.5760 H   0  0  0  0  0
    7.0174    8.7232    1.2676 H   0  0  0  0  0
    7.3275    7.3926    2.3671 H   0  0  0  0  0
    4.6669    7.8089    0.8905 H   0  0  0  0  0
    5.5472    5.8793    3.0794 H   0  0  0  0  0
    4.5140    5.5931    1.6647 H   0  0  0  0  0
    3.8729    6.4512    3.0351 H   0  0  0  0  0
    5.4524    8.6524    3.7277 H   0  0  0  0  0
    3.8395    8.7962    3.0055 H   0  0  0  0  0
    5.1796    9.7454    2.3560 H   0  0  0  0  0
    7.4057    6.0847   -2.1467 H   0  0  0  0  0
    8.9701    5.3197   -2.4056 H   0  0  0  0  0
    7.9896    7.8751   -3.7987 H   0  0  0  0  0
   10.1455    7.4611   -5.1178 H   0  0  0  0  0
   11.1265    6.7504   -1.3591 H   0  0  0  0  0
   10.6832    8.4709   -1.2333 H   0  0  0  0  0
    8.4430    5.0653   -4.9791 H   0  0  0  0  0
    7.9978    6.4851   -5.8909 H   0  0  0  0  0
    5.7154    7.5628   -5.5773 H   0  0  0  0  0
    3.3454    7.1533   -5.0183 H   0  0  0  0  0
    2.6911    5.1191   -3.7590 H   0  0  0  0  0
    4.4125    3.4697   -3.0921 H   0  0  0  0  0
    6.7782    3.8457   -3.6565 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  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 16 17  2  0  0  0
 16 56  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 65  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 34  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 72  1  0  0  0
 34 73  1  0  0  0
 35 36  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 76  1  0  0  0
 38 39  2  0  0  0
 38 77  1  0  0  0
 39 40  1  0  0  0
 39 78  1  0  0  0
 40 41  2  0  0  0
 40 79  1  0  0  0
 41 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL169178

>  <PubChem CID>
44382218

>  <Formula>
C31H39N5O5

>  <Molecular Weight>
561.683000

>  <IUPAC Name>
ethyl N-[(2S)-1-[[(2S)-1-[(3S)-3-benzyl-5-oxopiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)N3CC(NC(=O)C3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CCOC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@@H](NC(=O)C3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H39N5O5/c1-4-41-31(40)35-26(16-22-17-32-25-13-9-8-12-24(22)25)29(38)34-27(14-20(2)3)30(39)36-18-23(33-28(37)19-36)15-21-10-6-5-7-11-21/h5-13,17,20,23,26-27,32H,4,14-16,18-19H2,1-3H3,(H,33,37)(H,34,38)(H,35,40)/t23-,26-,27-/m0/s1

>  <InChI Key>
OZUOLBQFMDPMGS-YGPDHOBYSA-N

