
 CHEMBL32301

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.0580    1.0348    1.7692 C   0  0  0  0  0
    2.2837    0.8639    0.2660 C   0  0  0  0  0
    2.8816   -0.5070   -0.0761 C   0  0  0  0  0
    0.9380    1.0039   -0.4618 C   0  0  0  0  0
    3.1042    1.9230   -0.2832 O   0  0  0  0  0
    4.4149    2.0100    0.0243 C   0  0  0  0  0
    4.9985    1.4383    0.9320 O   0  0  0  0  0
    5.0162    2.7626   -0.9291 N   0  0  0  0  0
    6.4583    2.8630   -1.0548 C   0  0  0  0  0
    6.9185    3.1440   -2.4878 C   0  0  0  0  0
    6.5292    4.4605   -3.1016 C   0  0  0  0  0
    5.4796    5.2986   -2.7757 C   0  0  0  0  0
    5.4977    6.3760   -3.6202 N   0  0  0  0  0
    6.5524    6.2757   -4.4921 C   0  0  0  0  0
    6.9645    7.1444   -5.5081 C   0  0  0  0  0
    8.1002    6.7908   -6.2404 C   0  0  0  0  0
    8.7891    5.6113   -5.9699 C   0  0  0  0  0
    8.3569    4.7500   -4.9554 C   0  0  0  0  0
    7.2178    5.0872   -4.1951 C   0  0  0  0  0
    7.0635    3.8619   -0.0485 C   0  0  0  0  0
    6.4622    4.8382    0.3890 O   0  0  0  0  0
    8.3334    3.5171    0.3740 N   0  0  0  0  0
    9.1084    4.3229    1.3244 C   0  0  0  0  0
    9.4898    5.7244    0.8180 C   0  0  0  0  0
   10.3831    5.7317   -0.4058 C   0  0  0  0  0
    9.9454    6.3345   -1.5923 C   0  0  0  0  0
   10.7905    6.4155   -2.7010 C   0  0  0  0  0
   12.0771    5.8850   -2.6414 C   0  0  0  0  0
   12.5221    5.2759   -1.4711 C   0  0  0  0  0
   11.6814    5.2044   -0.3550 C   0  0  0  0  0
    8.4556    4.4005    2.7245 C   0  0  0  0  0
    8.7714    5.2272    3.5772 O   0  0  0  0  0
    7.6392    3.3546    3.0668 N   0  0  0  0  0
    1.6736    2.0353    1.9949 H   0  0  0  0  0
    2.9855    0.9189    2.3378 H   0  0  0  0  0
    1.3429    0.2955    2.1471 H   0  0  0  0  0
    3.8084   -0.6952    0.4752 H   0  0  0  0  0
    3.1354   -0.5625   -1.1412 H   0  0  0  0  0
    2.1878   -1.3197    0.1612 H   0  0  0  0  0
    0.4745    1.9732   -0.2434 H   0  0  0  0  0
    0.2361    0.2130   -0.1777 H   0  0  0  0  0
    1.0788    0.9690   -1.5489 H   0  0  0  0  0
    4.4085    3.1527   -1.6341 H   0  0  0  0  0
    6.8481    1.8722   -0.7799 H   0  0  0  0  0
    6.5275    2.3513   -3.1409 H   0  0  0  0  0
    8.0127    3.0600   -2.5186 H   0  0  0  0  0
    4.7228    5.2505   -2.0041 H   0  0  0  0  0
    4.8413    7.1440   -3.5960 H   0  0  0  0  0
    6.4283    8.0637   -5.7200 H   0  0  0  0  0
    8.4512    7.4487   -7.0318 H   0  0  0  0  0
    9.6749    5.3578   -6.5464 H   0  0  0  0  0
    8.9096    3.8385   -4.7491 H   0  0  0  0  0
    8.8351    2.7851   -0.1113 H   0  0  0  0  0
   10.0259    3.7415    1.4868 H   0  0  0  0  0
   10.0226    6.2763    1.6040 H   0  0  0  0  0
    8.5843    6.3106    0.6201 H   0  0  0  0  0
    8.9469    6.7634   -1.6591 H   0  0  0  0  0
   10.4422    6.9041   -3.6076 H   0  0  0  0  0
   12.7353    5.9588   -3.5031 H   0  0  0  0  0
   13.5306    4.8744   -1.4180 H   0  0  0  0  0
   12.0631    4.7570    0.5592 H   0  0  0  0  0
    7.1366    2.8673    2.3339 H   0  0  0  0  0
    7.1478    3.4587    3.9450 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  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 43  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL32301

>  <PubChem CID>
10072464

>  <Formula>
C25H30N4O4

>  <Molecular Weight>
450.539000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C25H30N4O4/c1-25(2,3)33-24(32)29-21(14-17-15-27-19-12-8-7-11-18(17)19)23(31)28-20(22(26)30)13-16-9-5-4-6-10-16/h4-12,15,20-21,27H,13-14H2,1-3H3,(H2,26,30)(H,28,31)(H,29,32)/t20-,21-/m0/s1

>  <InChI Key>
BBVKWFPUAZBKNG-SFTDATJTSA-N

