
 CHEMBL95063

 70 72  0  0  0  0  0  0  0  0999 V2000
    2.4441   -0.4147    2.4933 C   0  0  0  0  0
    1.9725    1.0419    2.4619 C   0  0  0  0  0
    0.4871    1.0793    2.0706 C   0  0  0  0  0
    2.1226    1.7210    3.8296 C   0  0  0  0  0
    2.6564    1.7547    1.3993 O   0  0  0  0  0
    3.9717    2.0492    1.4997 C   0  0  0  0  0
    4.6931    1.8179    2.4534 O   0  0  0  0  0
    4.3659    2.6758    0.3620 N   0  0  0  0  0
    5.6365    3.3889    0.2553 C   0  0  0  0  0
    6.4949    2.8768   -0.9105 C   0  0  0  0  0
    7.0112    1.4827   -0.6984 C   0  0  0  0  0
    6.3988    0.3212   -1.1291 C   0  0  0  0  0
    7.1621   -0.7425   -0.7355 N   0  0  0  0  0
    8.2793   -0.3046   -0.0654 C   0  0  0  0  0
    9.3294   -1.0362    0.5033 C   0  0  0  0  0
   10.3493   -0.3210    1.1357 C   0  0  0  0  0
   10.3164    1.0697    1.1963 C   0  0  0  0  0
    9.2570    1.7858    0.6232 C   0  0  0  0  0
    8.2142    1.0893   -0.0233 C   0  0  0  0  0
    5.2252    4.8511    0.0007 C   0  0  0  0  0
    4.9041    5.2354   -1.1288 O   0  0  0  0  0
    5.0550    5.6723    1.0932 N   0  0  0  0  0
    5.4891    5.4256    2.4580 C   0  0  0  0  0
    4.9299    6.5916    3.2588 C   0  0  0  0  0
    4.8586    7.7248    2.2382 C   0  0  0  0  0
    4.4883    7.0077    0.9389 C   0  0  0  0  0
    2.9511    6.9669    0.7485 C   0  0  0  0  0
    2.2486    6.0091    1.0639 O   0  0  0  0  0
    2.4186    8.1491    0.2686 N   0  0  0  0  0
    0.9974    8.2701   -0.0846 C   0  0  0  0  0
    0.4255    9.5564    0.5006 C   0  0  0  0  0
   -1.0500    9.6414    0.2405 C   0  0  0  0  0
   -1.7617    8.7918   -0.2653 O   0  0  0  0  0
   -1.5696   10.8086    0.6686 O   0  0  0  0  0
    0.9455    8.3072   -1.6206 C   0  0  0  0  0
    1.1904    9.3165   -2.2766 O   0  0  0  0  0
    0.7640    7.1025   -2.2335 N   0  0  0  0  0
    3.5009   -0.4895    2.7686 H   0  0  0  0  0
    2.3479   -0.8742    1.5028 H   0  0  0  0  0
    1.8658   -1.0082    3.2090 H   0  0  0  0  0
    0.3314    0.6466    1.0758 H   0  0  0  0  0
    0.1265    2.1136    2.0180 H   0  0  0  0  0
   -0.1360    0.5339    2.7876 H   0  0  0  0  0
    3.1334    1.6179    4.2346 H   0  0  0  0  0
    1.4421    1.2810    4.5671 H   0  0  0  0  0
    1.9148    2.7942    3.7583 H   0  0  0  0  0
    3.6259    2.8929   -0.2932 H   0  0  0  0  0
    6.2027    3.3018    1.1866 H   0  0  0  0  0
    7.3481    3.5524   -1.0565 H   0  0  0  0  0
    5.9245    2.9042   -1.8485 H   0  0  0  0  0
    5.4758    0.1652   -1.6711 H   0  0  0  0  0
    6.9424   -1.7132   -0.9080 H   0  0  0  0  0
    9.3550   -2.1201    0.4591 H   0  0  0  0  0
   11.1786   -0.8602    1.5876 H   0  0  0  0  0
   11.1205    1.6055    1.6945 H   0  0  0  0  0
    9.2462    2.8694    0.6792 H   0  0  0  0  0
    6.5849    5.4278    2.4628 H   0  0  0  0  0
    5.1310    4.4627    2.8262 H   0  0  0  0  0
    3.9227    6.3495    3.6180 H   0  0  0  0  0
    5.5493    6.8388    4.1257 H   0  0  0  0  0
    4.1489    8.5015    2.5384 H   0  0  0  0  0
    5.8491    8.1850    2.1381 H   0  0  0  0  0
    4.9332    7.5010    0.0670 H   0  0  0  0  0
    3.0479    8.7914   -0.2022 H   0  0  0  0  0
    0.4403    7.3990    0.2785 H   0  0  0  0  0
    0.9121   10.4392    0.0706 H   0  0  0  0  0
    0.5792    9.5701    1.5859 H   0  0  0  0  0
   -2.5216   10.7522    0.4405 H   0  0  0  0  0
    0.6618    6.2378   -1.7168 H   0  0  0  0  0
    0.7725    7.0690   -3.2439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  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 47  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
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 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 68  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL95063

>  <PubChem CID>
44326909

>  <Formula>
C25H33N5O7

>  <Molecular Weight>
515.567000

>  <IUPAC Name>
(3S)-4-amino-3-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C25H33N5O7/c1-25(2,3)37-24(36)29-18(11-14-13-27-16-8-5-4-7-15(14)16)23(35)30-10-6-9-19(30)22(34)28-17(21(26)33)12-20(31)32/h4-5,7-8,13,17-19,27H,6,9-12H2,1-3H3,(H2,26,33)(H,28,34)(H,29,36)(H,31,32)/t17-,18-,19-/m0/s1

>  <InChI Key>
KCZPYRUXPDHPJX-FHWLQOOXSA-N

