
 CHEMBL293726

 84 87  0  0  0  0  0  0  0  0999 V2000
    2.5950    3.8327    6.4018 C   0  0  0  0  0
    3.3508    2.5550    6.0263 C   0  0  0  0  0
    3.9419    1.9320    7.3003 C   0  0  0  0  0
    2.4310    1.5166    5.3689 C   0  0  0  0  0
    4.5008    2.8637    5.1974 O   0  0  0  0  0
    4.3225    3.2601    3.9159 C   0  0  0  0  0
    3.2549    3.4760    3.3677 O   0  0  0  0  0
    5.5375    3.3395    3.3108 N   0  0  0  0  0
    5.6726    3.6600    1.9088 C   0  0  0  0  0
    5.8874    5.1584    1.7058 C   0  0  0  0  0
    5.0239    6.0089    1.9008 O   0  0  0  0  0
    7.1755    5.4924    1.3663 N   0  0  0  0  0
    7.5843    6.8721    1.0843 C   0  0  0  0  0
    7.6988    7.6952    2.3792 C   0  0  0  0  0
    7.5429    9.1713    2.1596 C   0  0  0  0  0
    6.3556    9.8465    1.9716 C   0  0  0  0  0
    6.6077   11.1903    1.7783 N   0  0  0  0  0
    7.9860   11.3856    1.8153 C   0  0  0  0  0
    8.7658   12.5403    1.6269 C   0  0  0  0  0
   10.1543   12.4395    1.7526 C   0  0  0  0  0
   10.7547   11.2302    2.0754 C   0  0  0  0  0
    9.9796   10.0831    2.2592 C   0  0  0  0  0
    8.5786   10.1497    2.1100 C   0  0  0  0  0
    5.5999   12.1459    1.5759 C   0  0  0  0  0
    5.8804   13.3193    1.3739 O   0  0  0  0  0
    8.9266    6.7282    0.3349 C   0  0  0  0  0
    9.4453    5.6210    0.1710 O   0  0  0  0  0
    9.5069    7.8823   -0.1322 N   0  0  0  0  0
   10.7434    7.8488   -0.9359 C   0  0  0  0  0
   11.2111    9.2776   -1.2572 C   0  0  0  0  0
   12.4876    9.3830   -2.0552 C   0  0  0  0  0
   13.7191    9.5209   -1.3966 C   0  0  0  0  0
   14.9038    9.6416   -2.1225 C   0  0  0  0  0
   14.8714    9.6291   -3.5142 C   0  0  0  0  0
   13.6538    9.4921   -4.1791 C   0  0  0  0  0
   12.4664    9.3651   -3.4550 C   0  0  0  0  0
   11.8303    7.1151   -0.1367 C   0  0  0  0  0
   12.2259    7.4517    0.9748 O   0  0  0  0  0
   12.2112    5.9973   -0.8149 O   0  0  0  0  0
   13.0870    5.1072   -0.1218 C   0  0  0  0  0
   14.4698    5.2880   -0.6811 C   0  0  0  0  0
   15.3381    6.2334   -0.1186 C   0  0  0  0  0
   16.5932    6.4584   -0.6798 C   0  0  0  0  0
   16.9913    5.7428   -1.8076 C   0  0  0  0  0
   16.1351    4.8007   -2.3755 C   0  0  0  0  0
   14.8769    4.5760   -1.8172 C   0  0  0  0  0
    2.1771    4.3317    5.5222 H   0  0  0  0  0
    3.2670    4.5560    6.8788 H   0  0  0  0  0
    1.7710    3.6197    7.0910 H   0  0  0  0  0
    4.6101    2.6365    7.8084 H   0  0  0  0  0
    4.5488    1.0518    7.0555 H   0  0  0  0  0
    3.1603    1.6281    8.0043 H   0  0  0  0  0
    1.8563    1.9417    4.5400 H   0  0  0  0  0
    1.7053    1.1152    6.0836 H   0  0  0  0  0
    3.0152    0.6851    4.9571 H   0  0  0  0  0
    6.3463    3.2195    3.9037 H   0  0  0  0  0
    4.7786    3.3582    1.3531 H   0  0  0  0  0
    6.5214    3.0873    1.5259 H   0  0  0  0  0
    7.8642    4.7723    1.1555 H   0  0  0  0  0
    6.8480    7.2977    0.3921 H   0  0  0  0  0
    8.6530    7.4855    2.8787 H   0  0  0  0  0
    6.9224    7.3907    3.0943 H   0  0  0  0  0
    5.3352    9.4734    1.9645 H   0  0  0  0  0
    8.3112   13.4988    1.3909 H   0  0  0  0  0
   10.7694   13.3235    1.6018 H   0  0  0  0  0
   11.8357   11.1665    2.1730 H   0  0  0  0  0
   10.4695    9.1400    2.4925 H   0  0  0  0  0
    4.5603   11.7794    1.6042 H   0  0  0  0  0
    8.9555    8.7335   -0.1426 H   0  0  0  0  0
   10.5221    7.2972   -1.8572 H   0  0  0  0  0
   11.3448    9.8445   -0.3293 H   0  0  0  0  0
   10.4144    9.8082   -1.7960 H   0  0  0  0  0
   13.7658    9.5371   -0.3090 H   0  0  0  0  0
   15.8520    9.7433   -1.6010 H   0  0  0  0  0
   15.7944    9.7262   -4.0793 H   0  0  0  0  0
   13.6309    9.4876   -5.2661 H   0  0  0  0  0
   11.5272    9.2679   -3.9936 H   0  0  0  0  0
   12.7351    4.0851   -0.3068 H   0  0  0  0  0
   13.0701    5.2410    0.9665 H   0  0  0  0  0
   15.0245    6.8133    0.7480 H   0  0  0  0  0
   17.2542    7.2009   -0.2437 H   0  0  0  0  0
   17.9655    5.9265   -2.2503 H   0  0  0  0  0
   16.4416    4.2500   -3.2602 H   0  0  0  0  0
   14.2077    3.8548   -2.2824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 20 21  2  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 67  1  0  0  0
 24 25  2  0  0  0
 24 68  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 69  1  0  0  0
 29 37  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 30 72  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 33 34  2  0  0  0
 33 74  1  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 35 36  2  0  0  0
 35 76  1  0  0  0
 36 77  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 78  1  0  0  0
 40 79  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 80  1  0  0  0
 43 44  2  0  0  0
 43 81  1  0  0  0
 44 45  1  0  0  0
 44 82  1  0  0  0
 45 46  2  0  0  0
 45 83  1  0  0  0
 46 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293726

>  <PubChem CID>
15755299

>  <Formula>
C35H38N4O7

>  <Molecular Weight>
626.710000

>  <IUPAC Name>
benzyl (2S)-2-[[(2R)-3-(1-formylindol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-3-phenylpropanoate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCC(=O)NC(CC1=CN(C2=CC=CC=C21)C=O)C(=O)NC(CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCC(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C35H38N4O7/c1-35(2,3)46-34(44)36-20-31(41)37-28(19-26-21-39(23-40)30-17-11-10-16-27(26)30)32(42)38-29(18-24-12-6-4-7-13-24)33(43)45-22-25-14-8-5-9-15-25/h4-17,21,23,28-29H,18-20,22H2,1-3H3,(H,36,44)(H,37,41)(H,38,42)/t28-,29+/m1/s1

>  <InChI Key>
ALEZIIVECUFDMT-WDYNHAJCSA-N

