
 CHEMBL96681

 78 79  0  0  0  0  0  0  0  0999 V2000
    7.7709   -0.6800   -0.4352 C   0  0  0  0  0
    7.5036    0.2623   -1.6118 C   0  0  0  0  0
    7.6208   -0.5125   -2.9253 C   0  0  0  0  0
    6.1297    0.9462   -1.4443 C   0  0  0  0  0
    5.8487    2.0192   -2.5172 C   0  0  0  0  0
    4.8037    1.5548   -3.5604 C   0  0  0  0  0
    4.5290    0.3767   -3.7825 O   0  0  0  0  0
    4.3287    2.5693   -4.3686 N   0  0  0  0  0
    3.4612    2.2896   -5.5127 C   0  0  0  0  0
    2.6390    3.5328   -5.8580 C   0  0  0  0  0
    1.6113    3.2564   -6.9558 C   0  0  0  0  0
    0.7072    4.4392   -7.1625 C   0  0  0  0  0
    0.9169    5.5952   -6.8389 O   0  0  0  0  0
   -0.4301    4.0986   -7.7988 O   0  0  0  0  0
    4.3407    1.8419   -6.6974 C   0  0  0  0  0
    4.8114    2.6051   -7.5344 O   0  0  0  0  0
    4.6393    0.5077   -6.7162 N   0  0  0  0  0
    5.4410    3.2826   -1.8899 N   0  0  0  0  0
    6.3853    4.2170   -1.4938 C   0  0  0  0  0
    7.5471    4.1766   -1.8896 O   0  0  0  0  0
    5.8327    5.3250   -0.5767 C   0  0  0  0  0
    6.9344    6.1292    0.1307 C   0  0  0  0  0
    7.5787    5.3910    1.2685 C   0  0  0  0  0
    8.6721    4.5521    1.1742 C   0  0  0  0  0
    8.9691    4.0817    2.4231 N   0  0  0  0  0
    8.0932    4.6004    3.3467 C   0  0  0  0  0
    8.0264    4.4023    4.7316 C   0  0  0  0  0
    7.0233    5.0735    5.4351 C   0  0  0  0  0
    6.1232    5.9069    4.7760 C   0  0  0  0  0
    6.2017    6.0909    3.3891 C   0  0  0  0  0
    7.2068    5.4274    2.6539 C   0  0  0  0  0
    4.9912    6.2043   -1.3930 N   0  0  0  0  0
    3.6950    6.4416   -1.0681 C   0  0  0  0  0
    3.1008    5.8412   -0.1846 O   0  0  0  0  0
    3.2012    7.4551   -1.8116 O   0  0  0  0  0
    1.9777    8.1314   -1.4043 C   0  0  0  0  0
    1.5552    8.9794   -2.6129 C   0  0  0  0  0
    0.8157    7.1918   -1.0536 C   0  0  0  0  0
    2.3087    9.0598   -0.2287 C   0  0  0  0  0
    7.7228   -0.1411    0.5168 H   0  0  0  0  0
    8.7685   -1.1253   -0.5145 H   0  0  0  0  0
    7.0387   -1.4941   -0.4027 H   0  0  0  0  0
    8.2796    1.0384   -1.5993 H   0  0  0  0  0
    6.8584   -1.2957   -2.9938 H   0  0  0  0  0
    8.6032   -0.9910   -3.0034 H   0  0  0  0  0
    7.5124    0.1449   -3.7929 H   0  0  0  0  0
    6.1050    1.4065   -0.4471 H   0  0  0  0  0
    5.3420    0.1821   -1.4346 H   0  0  0  0  0
    6.7624    2.2247   -3.0872 H   0  0  0  0  0
    4.8557    3.4376   -4.3668 H   0  0  0  0  0
    2.7872    1.4661   -5.2454 H   0  0  0  0  0
    3.2960    4.3578   -6.1634 H   0  0  0  0  0
    2.1191    3.8798   -4.9548 H   0  0  0  0  0
    0.9951    2.3966   -6.6690 H   0  0  0  0  0
    2.1012    3.0359   -7.9097 H   0  0  0  0  0
   -0.9167    4.9447   -7.8887 H   0  0  0  0  0
    4.5548   -0.0320   -5.8561 H   0  0  0  0  0
    5.3088    0.1926   -7.4055 H   0  0  0  0  0
    4.5056    3.3480   -1.4993 H   0  0  0  0  0
    5.2126    4.8333    0.1845 H   0  0  0  0  0
    6.5068    7.0610    0.5251 H   0  0  0  0  0
    7.7055    6.4400   -0.5861 H   0  0  0  0  0
    9.2643    4.2536    0.3180 H   0  0  0  0  0
    9.7274    3.4513    2.6431 H   0  0  0  0  0
    8.7281    3.7547    5.2472 H   0  0  0  0  0
    6.9467    4.9430    6.5123 H   0  0  0  0  0
    5.3513    6.4216    5.3431 H   0  0  0  0  0
    5.4918    6.7446    2.8909 H   0  0  0  0  0
    5.4123    6.7984   -2.0985 H   0  0  0  0  0
    2.3409    9.6899   -2.8920 H   0  0  0  0  0
    0.6376    9.5431   -2.4106 H   0  0  0  0  0
    1.3833    8.3431   -3.4888 H   0  0  0  0  0
    0.9541    6.7112   -0.0799 H   0  0  0  0  0
    0.7091    6.3985   -1.8004 H   0  0  0  0  0
   -0.1308    7.7403   -0.9858 H   0  0  0  0  0
    2.6791    8.4926    0.6322 H   0  0  0  0  0
    1.4342    9.6359    0.0903 H   0  0  0  0  0
    3.1059    9.7617   -0.5007 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 56  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 32  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 28 29  2  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 29 67  1  0  0  0
 30 31  2  0  0  0
 30 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
 39 76  1  0  0  0
 39 77  1  0  0  0
 39 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96681

>  <PubChem CID>
44326838

>  <Formula>
C27H39N5O7

>  <Molecular Weight>
545.637000

>  <IUPAC Name>
(4S)-5-amino-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C27H39N5O7/c1-15(2)12-20(24(36)30-19(23(28)35)10-11-22(33)34)31-25(37)21(32-26(38)39-27(3,4)5)13-16-14-29-18-9-7-6-8-17(16)18/h6-9,14-15,19-21,29H,10-13H2,1-5H3,(H2,28,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t19-,20-,21-/m0/s1

>  <InChI Key>
GBBNFBBRGBONJW-ACRUOGEOSA-N

