
 CHEMBL96530

 75 76  0  0  0  0  0  0  0  0999 V2000
    1.3543    6.8628   -1.2426 C   0  0  0  0  0
    1.2295    5.3403   -1.1768 C   0  0  0  0  0
    1.1692    4.7741   -2.6008 C   0  0  0  0  0
    2.3796    4.6688   -0.3859 C   0  0  0  0  0
    2.5544    5.1080    1.0812 C   0  0  0  0  0
    1.3846    4.6458    1.9884 C   0  0  0  0  0
    0.2123    4.6175    1.6397 O   0  0  0  0  0
    1.7594    4.2687    3.2647 N   0  0  0  0  0
    0.7973    4.0733    4.3513 C   0  0  0  0  0
    0.3827    5.3441    5.0858 C   0  0  0  0  0
   -0.5264    6.2516    4.3044 C   0  0  0  0  0
   -0.1329    7.2823    3.7760 O   0  0  0  0  0
   -1.8219    5.8760    4.2917 O   0  0  0  0  0
   -0.4238    3.1737    4.0622 C   0  0  0  0  0
   -1.4762    3.2801    4.6939 O   0  0  0  0  0
   -0.2337    2.1435    3.1876 N   0  0  0  0  0
    3.8337    4.5880    1.6240 N   0  0  0  0  0
    4.8576    5.4353    1.9862 C   0  0  0  0  0
    4.7362    6.6584    1.8902 O   0  0  0  0  0
    6.0945    4.7988    2.6661 C   0  0  0  0  0
    5.9431    4.8183    4.2007 C   0  0  0  0  0
    6.0573    6.1961    4.7824 C   0  0  0  0  0
    5.0154    6.9818    5.2344 C   0  0  0  0  0
    5.5254    8.1947    5.6133 N   0  0  0  0  0
    6.8893    8.2130    5.4467 C   0  0  0  0  0
    7.8124    9.2379    5.6911 C   0  0  0  0  0
    9.1585    8.9778    5.4188 C   0  0  0  0  0
    9.5617    7.7397    4.9261 C   0  0  0  0  0
    8.6244    6.7255    4.6833 C   0  0  0  0  0
    7.2584    6.9654    4.9430 C   0  0  0  0  0
    6.3370    3.4448    2.1534 N   0  0  0  0  0
    7.5955    2.9224    2.3012 C   0  0  0  0  0
    8.4364    3.3367    3.0805 O   0  0  0  0  0
    7.7829    1.9764    1.3545 O   0  0  0  0  0
    9.1348    1.5999    0.9790 C   0  0  0  0  0
    8.9553    0.6137   -0.1843 C   0  0  0  0  0
    9.8959    2.8305    0.4649 C   0  0  0  0  0
    9.8936    0.8924    2.1070 C   0  0  0  0  0
    2.3043    7.1651   -1.6954 H   0  0  0  0  0
    1.2846    7.3153   -0.2497 H   0  0  0  0  0
    0.5442    7.2901   -1.8448 H   0  0  0  0  0
    0.2714    5.1016   -0.7048 H   0  0  0  0  0
    2.0918    4.9816   -3.1532 H   0  0  0  0  0
    0.3359    5.2154   -3.1595 H   0  0  0  0  0
    1.0172    3.6898   -2.5837 H   0  0  0  0  0
    3.3197    4.8568   -0.9222 H   0  0  0  0  0
    2.2298    3.5807   -0.4115 H   0  0  0  0  0
    2.5729    6.1997    1.1433 H   0  0  0  0  0
    2.6857    4.5871    3.5329 H   0  0  0  0  0
    1.3786    3.4881    5.0788 H   0  0  0  0  0
    1.2712    5.9244    5.3648 H   0  0  0  0  0
   -0.1204    5.1044    6.0316 H   0  0  0  0  0
   -2.0009    4.9842    4.6757 H   0  0  0  0  0
    0.3877    2.3258    2.4088 H   0  0  0  0  0
   -1.0758    1.6369    2.9430 H   0  0  0  0  0
    3.9212    3.5939    1.7992 H   0  0  0  0  0
    6.9563    5.4033    2.3539 H   0  0  0  0  0
    6.7044    4.1906    4.6783 H   0  0  0  0  0
    4.9787    4.3774    4.4861 H   0  0  0  0  0
    3.9494    6.8029    5.2832 H   0  0  0  0  0
    4.9806    8.9770    5.9482 H   0  0  0  0  0
    7.4993   10.2051    6.0710 H   0  0  0  0  0
    9.8985    9.7552    5.5923 H   0  0  0  0  0
   10.6133    7.5564    4.7216 H   0  0  0  0  0
    8.9546    5.7668    4.2946 H   0  0  0  0  0
    5.9499    3.1968    1.2525 H   0  0  0  0  0
    8.4157   -0.2821    0.1449 H   0  0  0  0  0
    9.9169    0.3016   -0.6050 H   0  0  0  0  0
    8.3537    1.0605   -0.9843 H   0  0  0  0  0
   10.1591    3.5132    1.2795 H   0  0  0  0  0
    9.2764    3.4031   -0.2351 H   0  0  0  0  0
   10.8259    2.5493   -0.0391 H   0  0  0  0  0
   10.0529    1.5403    2.9734 H   0  0  0  0  0
   10.8801    0.5577    1.7660 H   0  0  0  0  0
    9.3382    0.0191    2.4663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 53  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 31  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 36 69  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
M  END

>  <Chemical Name>
CHEMBL96530

>  <PubChem CID>
44326564

>  <Formula>
C26H37N5O7

>  <Molecular Weight>
531.610000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CC(C)CC(C(=O)N[C@@H](CC(=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/C26H37N5O7/c1-14(2)10-19(23(35)29-18(22(27)34)12-21(32)33)30-24(36)20(31-25(37)38-26(3,4)5)11-15-13-28-17-9-7-6-8-16(15)17/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H2,27,34)(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t18-,19?,20-/m0/s1

>  <InChI Key>
DZCBXTWKCFKQPR-WMEOFMBSSA-N

