
 CHEMBL32248

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.5772   -4.5295   -3.8327 C   0  0  0  0  0
    3.9758   -5.0847   -2.6184 C   0  0  0  0  0
    5.3314   -5.1530   -2.2896 C   0  0  0  0  0
    6.3024   -4.6622   -3.1731 C   0  0  0  0  0
    5.8883   -4.1036   -4.3908 C   0  0  0  0  0
    4.5332   -4.0373   -4.7180 C   0  0  0  0  0
    7.7752   -4.7967   -2.8660 C   0  0  0  0  0
    8.2568   -4.0717   -1.5998 C   0  0  0  0  0
    9.7439   -4.4250   -1.4286 C   0  0  0  0  0
   10.6489   -3.7993   -1.9685 O   0  0  0  0  0
   10.0093   -5.5761   -0.7381 N   0  0  0  0  0
    8.1631   -2.6155   -1.7101 N   0  0  0  0  0
    8.0473   -1.8522   -0.5602 C   0  0  0  0  0
    7.8094   -2.3508    0.5401 O   0  0  0  0  0
    8.1245   -0.3263   -0.7994 C   0  0  0  0  0
    6.6848    0.1608   -1.0238 C   0  0  0  0  0
    6.5685    1.6236   -1.3429 C   0  0  0  0  0
    6.6433    2.1983   -2.5970 C   0  0  0  0  0
    6.4270    3.5451   -2.4693 N   0  0  0  0  0
    6.2136    3.8696   -1.1504 C   0  0  0  0  0
    5.9341    5.1092   -0.5611 C   0  0  0  0  0
    5.7686    5.1451    0.8263 C   0  0  0  0  0
    5.8770    3.9866    1.5908 C   0  0  0  0  0
    6.1399    2.7534    0.9831 C   0  0  0  0  0
    6.3125    2.6880   -0.4157 C   0  0  0  0  0
    8.7700    0.3191    0.3346 N   0  0  0  0  0
   10.1171    0.2141    0.5082 C   0  0  0  0  0
   10.8440   -0.5458   -0.1083 O   0  0  0  0  0
   10.5101    1.1266    1.4244 O   0  0  0  0  0
   11.9252    1.2817    1.5795 C   0  0  0  0  0
   12.3586    2.5290    0.8506 C   0  0  0  0  0
   13.2820    2.4626   -0.2008 C   0  0  0  0  0
   13.6675    3.6224   -0.8766 C   0  0  0  0  0
   13.1308    4.8563   -0.5118 C   0  0  0  0  0
   12.2079    4.9333    0.5291 C   0  0  0  0  0
   11.8245    3.7763    1.2079 C   0  0  0  0  0
    2.5227   -4.4852   -4.0912 H   0  0  0  0  0
    3.2300   -5.4733   -1.9298 H   0  0  0  0  0
    5.6190   -5.6059   -1.3438 H   0  0  0  0  0
    6.6201   -3.7273   -5.1021 H   0  0  0  0  0
    4.2249   -3.6099   -5.6684 H   0  0  0  0  0
    8.3604   -4.4444   -3.7267 H   0  0  0  0  0
    7.9945   -5.8705   -2.7873 H   0  0  0  0  0
    7.7019   -4.4102   -0.7171 H   0  0  0  0  0
    9.3480   -5.9439   -0.0686 H   0  0  0  0  0
   10.9901   -5.7625   -0.5682 H   0  0  0  0  0
    8.7363   -2.2099   -2.4434 H   0  0  0  0  0
    8.7384   -0.1276   -1.6870 H   0  0  0  0  0
    6.0723   -0.0613   -0.1399 H   0  0  0  0  0
    6.2320   -0.4082   -1.8474 H   0  0  0  0  0
    6.8127    1.7635   -3.5736 H   0  0  0  0  0
    6.4114    4.2088   -3.2308 H   0  0  0  0  0
    5.8436    6.0134   -1.1542 H   0  0  0  0  0
    5.5487    6.0918    1.3147 H   0  0  0  0  0
    5.7480    4.0362    2.6691 H   0  0  0  0  0
    6.2049    1.8564    1.5923 H   0  0  0  0  0
    8.3831    1.1715    0.7124 H   0  0  0  0  0
   12.4898    0.4005    1.2511 H   0  0  0  0  0
   12.1334    1.4008    2.6487 H   0  0  0  0  0
   13.6995    1.5054   -0.5070 H   0  0  0  0  0
   14.3828    3.5615   -1.6927 H   0  0  0  0  0
   13.4278    5.7569   -1.0422 H   0  0  0  0  0
   11.7813    5.8926    0.8096 H   0  0  0  0  0
   11.0947    3.8459    2.0119 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL32248

>  <PubChem CID>
44281769

>  <Formula>
C28H28N4O4

>  <Molecular Weight>
484.556000

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

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H28N4O4/c29-26(33)24(15-19-9-3-1-4-10-19)31-27(34)25(16-21-17-30-23-14-8-7-13-22(21)23)32-28(35)36-18-20-11-5-2-6-12-20/h1-14,17,24-25,30H,15-16,18H2,(H2,29,33)(H,31,34)(H,32,35)/t24-,25-/m0/s1

>  <InChI Key>
MOFIHHRIGQKWJP-DQEYMECFSA-N

