
 CHEMBL278032

 91 93  0  0  0  0  0  0  0  0999 V2000
    3.3788   -1.4554   -2.3939 C   0  0  0  0  0
    3.0075   -0.1112   -3.0227 C   0  0  0  0  0
    1.5328   -0.1192   -3.4290 C   0  0  0  0  0
    3.2852    1.0891   -2.0897 C   0  0  0  0  0
    4.7472    1.2234   -1.6432 C   0  0  0  0  0
    5.7008    1.4134   -2.8414 C   0  0  0  0  0
    5.3461    1.8515   -3.9329 O   0  0  0  0  0
    6.9851    0.9853   -2.5975 N   0  0  0  0  0
    8.0689    1.0913   -3.5857 C   0  0  0  0  0
    9.4124    1.1724   -2.8612 C   0  0  0  0  0
   10.5579    1.5705   -3.7461 C   0  0  0  0  0
   11.7270    1.2653   -3.5663 O   0  0  0  0  0
   10.2344    2.4367   -4.7217 O   0  0  0  0  0
    8.0573   -0.1290   -4.5522 C   0  0  0  0  0
    9.0861   -0.6540   -4.9726 O   0  0  0  0  0
    6.8103   -0.5031   -5.0139 N   0  0  0  0  0
    6.6231   -1.5677   -5.9848 C   0  0  0  0  0
    6.7068   -2.9610   -5.3491 C   0  0  0  0  0
    6.5029   -4.0842   -6.3413 C   0  0  0  0  0
    7.5360   -4.9964   -6.6001 C   0  0  0  0  0
    7.3499   -6.0445   -7.5051 C   0  0  0  0  0
    6.1312   -6.1915   -8.1625 C   0  0  0  0  0
    5.0949   -5.2946   -7.9115 C   0  0  0  0  0
    5.2776   -4.2496   -7.0020 C   0  0  0  0  0
    4.8875    2.3209   -0.6898 N   0  0  0  0  0
    5.9372    2.3241    0.2112 C   0  0  0  0  0
    6.8215    1.4690    0.1694 O   0  0  0  0  0
    5.8414    3.4288    1.2978 C   0  0  0  0  0
    6.7026    3.0803    2.5274 C   0  0  0  0  0
    6.1598    1.9397    3.3684 C   0  0  0  0  0
    5.4697    0.8218    2.9286 C   0  0  0  0  0
    5.2127    0.0066    3.9940 N   0  0  0  0  0
    5.7086    0.5630    5.1426 C   0  0  0  0  0
    5.6856    0.0704    6.4532 C   0  0  0  0  0
    6.2805    0.8487    7.4470 C   0  0  0  0  0
    6.8726    2.0701    7.1369 C   0  0  0  0  0
    6.8927    2.5453    5.8182 C   0  0  0  0  0
    6.3004    1.7790    4.7920 C   0  0  0  0  0
    6.0647    4.7973    0.8127 N   0  0  0  0  0
    6.6551    5.1438   -0.3584 C   0  0  0  0  0
    7.0137    4.3532   -1.2150 O   0  0  0  0  0
    6.6682    6.4925   -0.4738 O   0  0  0  0  0
    6.6971    7.1299   -1.7812 C   0  0  0  0  0
    7.0898    8.5911   -1.5193 C   0  0  0  0  0
    7.7011    6.5381   -2.7793 C   0  0  0  0  0
    5.2723    7.0841   -2.3470 C   0  0  0  0  0
    4.4524   -1.5240   -2.1941 H   0  0  0  0  0
    3.1293   -2.2797   -3.0710 H   0  0  0  0  0
    2.8428   -1.6157   -1.4527 H   0  0  0  0  0
    3.5947    0.0005   -3.9412 H   0  0  0  0  0
    0.8814   -0.2524   -2.5588 H   0  0  0  0  0
    1.3296   -0.9326   -4.1336 H   0  0  0  0  0
    1.2600    0.8215   -3.9188 H   0  0  0  0  0
    2.6510    1.0025   -1.1966 H   0  0  0  0  0
    2.9726    2.0140   -2.5930 H   0  0  0  0  0
    5.0412    0.3068   -1.1184 H   0  0  0  0  0
    7.2373    0.8745   -1.6123 H   0  0  0  0  0
    7.8834    1.9856   -4.1908 H   0  0  0  0  0
    9.6544    0.1992   -2.4155 H   0  0  0  0  0
    9.3643    1.9073   -2.0492 H   0  0  0  0  0
   11.0912    2.6052   -5.1680 H   0  0  0  0  0
    6.0456    0.1458   -4.8475 H   0  0  0  0  0
    7.3735   -1.4596   -6.7765 H   0  0  0  0  0
    5.6375   -1.4078   -6.4357 H   0  0  0  0  0
    5.9546   -3.0576   -4.5550 H   0  0  0  0  0
    7.6774   -3.0789   -4.8509 H   0  0  0  0  0
    8.4958   -4.8986   -6.0969 H   0  0  0  0  0
    8.1583   -6.7457   -7.6959 H   0  0  0  0  0
    5.9879   -7.0058   -8.8684 H   0  0  0  0  0
    4.1427   -5.4101   -8.4223 H   0  0  0  0  0
    4.4519   -3.5678   -6.8123 H   0  0  0  0  0
    4.5186    3.2291   -0.9490 H   0  0  0  0  0
    4.7926    3.4420    1.6251 H   0  0  0  0  0
    6.7675    3.9697    3.1693 H   0  0  0  0  0
    7.7303    2.8433    2.2262 H   0  0  0  0  0
    5.1576    0.5047    1.9440 H   0  0  0  0  0
    4.7454   -0.8878    3.9435 H   0  0  0  0  0
    5.2294   -0.8851    6.6910 H   0  0  0  0  0
    6.2836    0.4908    8.4735 H   0  0  0  0  0
    7.3320    2.6592    7.9270 H   0  0  0  0  0
    7.3685    3.4947    5.5948 H   0  0  0  0  0
    5.8136    5.5761    1.4092 H   0  0  0  0  0
    6.4329    9.0502   -0.7720 H   0  0  0  0  0
    7.0456    9.1919   -2.4342 H   0  0  0  0  0
    8.1081    8.6513   -1.1178 H   0  0  0  0  0
    7.3711    5.5698   -3.1691 H   0  0  0  0  0
    8.6821    6.3931   -2.3157 H   0  0  0  0  0
    7.8204    7.1911   -3.6518 H   0  0  0  0  0
    4.9046    6.0539   -2.4084 H   0  0  0  0  0
    5.2163    7.5318   -3.3443 H   0  0  0  0  0
    4.5772    7.6198   -1.6894 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  4  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 61  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 62  1  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 18 19  1  0  0  0
 18 65  1  0  0  0
 18 66  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 22  2  0  0  0
 21 68  1  0  0  0
 22 23  1  0  0  0
 22 69  1  0  0  0
 23 24  2  0  0  0
 23 70  1  0  0  0
 24 71  1  0  0  0
 25 26  1  0  0  0
 25 72  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 39  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 29 75  1  0  0  0
 30 38  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 78  1  0  0  0
 35 36  2  0  0  0
 35 79  1  0  0  0
 36 37  1  0  0  0
 36 80  1  0  0  0
 37 38  2  0  0  0
 37 81  1  0  0  0
 39 40  1  0  0  0
 39 82  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 43 46  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 44 83  1  0  0  0
 44 84  1  0  0  0
 44 85  1  0  0  0
 45 86  1  0  0  0
 45 87  1  0  0  0
 45 88  1  0  0  0
 46 89  1  0  0  0
 46 90  1  0  0  0
 46 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL278032

>  <PubChem CID>
44272229

>  <Formula>
C34H45N5O7

>  <Molecular Weight>
635.762000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NCCC1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C34H45N5O7/c1-21(2)17-26(31(43)38-28(19-29(40)41)30(42)35-16-15-22-11-7-6-8-12-22)37-32(44)27(39-33(45)46-34(3,4)5)18-23-20-36-25-14-10-9-13-24(23)25/h6-14,20-21,26-28,36H,15-19H2,1-5H3,(H,35,42)(H,37,44)(H,38,43)(H,39,45)(H,40,41)/t26-,27-,28-/m0/s1

>  <InChI Key>
AOGYJTPQNKQETC-KCHLEUMXSA-N

