
 CHEMBL2208325

 69 71  0  0  0  0  0  0  0  0999 V2000
    4.5534    3.2650    3.0466 C   0  0  0  0  0
    5.3104    2.2177    3.5664 C   0  0  0  0  0
    4.9183    0.8948    3.3505 C   0  0  0  0  0
    3.7593    0.6027    2.6166 C   0  0  0  0  0
    2.9978    1.6686    2.1164 C   0  0  0  0  0
    3.3985    2.9903    2.3205 C   0  0  0  0  0
    3.3348   -0.8369    2.4087 C   0  0  0  0  0
    3.3952   -1.3586    0.9611 C   0  0  0  0  0
    2.3550   -0.7052    0.0359 C   0  0  0  0  0
    2.6553   -0.0291   -0.9467 O   0  0  0  0  0
    1.0434   -0.8994    0.3605 N   0  0  0  0  0
    4.7117   -1.1972    0.3571 N   0  0  0  0  0
    5.7015   -2.1383    0.4939 C   0  0  0  0  0
    5.5891   -3.1225    1.2246 O   0  0  0  0  0
    7.0020   -1.8100   -0.2617 C   0  0  0  0  0
    7.9034   -0.9707    0.6568 C   0  0  0  0  0
    9.2592   -0.5944    0.0485 C   0  0  0  0  0
    9.1403    0.3028   -1.1819 C   0  0  0  0  0
   10.4871    0.6515   -1.6218 N   0  0  0  0  0
   10.6054    1.3991   -2.6566 C   0  0  0  0  0
    9.6544    1.9505   -3.4420 N   0  0  0  0  0
   11.8304    1.7476   -3.1012 N   0  0  0  0  0
    7.6470   -3.0673   -0.6135 N   0  0  0  0  0
    7.5150   -3.6292   -1.8633 C   0  0  0  0  0
    6.8697   -3.1019   -2.7627 O   0  0  0  0  0
    8.2330   -4.9205   -2.0993 C   0  0  0  0  0
    8.0510   -5.5888   -3.3103 C   0  0  0  0  0
    8.7851   -6.7525   -3.6042 C   0  0  0  0  0
    9.7289   -7.2990   -2.7111 C   0  0  0  0  0
    9.8640   -6.6154   -1.4871 C   0  0  0  0  0
    9.1430   -5.4476   -1.1878 C   0  0  0  0  0
   10.5635   -8.5022   -3.0432 C   0  0  0  0  0
   11.5227   -9.0213   -2.1462 C   0  0  0  0  0
   12.3294  -10.1241   -2.4590 C   0  0  0  0  0
   12.2019  -10.7537   -3.6881 C   0  0  0  0  0
   11.2679  -10.2793   -4.5981 C   0  0  0  0  0
   10.4638   -9.1745   -4.2787 C   0  0  0  0  0
    4.8604    4.2948    3.2103 H   0  0  0  0  0
    6.2066    2.4317    4.1431 H   0  0  0  0  0
    5.5242    0.0925    3.7672 H   0  0  0  0  0
    2.0805    1.4920    1.5616 H   0  0  0  0  0
    2.8040    3.8042    1.9136 H   0  0  0  0  0
    2.3211   -0.9507    2.8133 H   0  0  0  0  0
    3.9705   -1.4824    3.0297 H   0  0  0  0  0
    3.1628   -2.4318    0.9717 H   0  0  0  0  0
    0.7380   -1.5550    1.0672 H   0  0  0  0  0
    0.3501   -0.5155   -0.2695 H   0  0  0  0  0
    4.7929   -0.4688   -0.3475 H   0  0  0  0  0
    6.7498   -1.2561   -1.1717 H   0  0  0  0  0
    8.0937   -1.5279    1.5842 H   0  0  0  0  0
    7.3761   -0.0563    0.9568 H   0  0  0  0  0
    9.8261   -1.4987   -0.2055 H   0  0  0  0  0
    9.8499   -0.0757    0.8151 H   0  0  0  0  0
    8.5773    1.2068   -0.9202 H   0  0  0  0  0
    8.6120   -0.2289   -1.9794 H   0  0  0  0  0
    8.7314    1.5531   -3.3214 H   0  0  0  0  0
    9.9191    1.9456   -4.4196 H   0  0  0  0  0
   12.5336    1.4655   -2.4248 H   0  0  0  0  0
   11.9001    2.7372   -3.3017 H   0  0  0  0  0
    7.8322   -3.6833    0.1665 H   0  0  0  0  0
    7.3574   -5.1987   -4.0488 H   0  0  0  0  0
    8.5992   -7.2036   -4.5765 H   0  0  0  0  0
   10.5597   -6.9511   -0.7246 H   0  0  0  0  0
    9.3545   -4.9622   -0.2398 H   0  0  0  0  0
   11.6844   -8.5791   -1.1685 H   0  0  0  0  0
   13.0580  -10.4821   -1.7361 H   0  0  0  0  0
   12.8289  -11.6054   -3.9355 H   0  0  0  0  0
   11.1602  -10.7630   -5.5657 H   0  0  0  0  0
    9.7599   -8.8557   -5.0412 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
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 13 14  2  0  0  0
 15 23  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
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 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
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 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
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 21 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208325

>  <PubChem CID>
71454358

>  <Formula>
C28H32N6O3

>  <Molecular Weight>
500.603000

>  <IUPAC Name>
N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-phenylbenzamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H32N6O3/c29-25(35)24(18-19-8-3-1-4-9-19)34-27(37)23(12-7-17-32-28(30)31)33-26(36)22-15-13-21(14-16-22)20-10-5-2-6-11-20/h1-6,8-11,13-16,23-24H,7,12,17-18H2,(H2,29,35)(H,33,36)(H,34,37)(H4,30,31,32)/t23-,24+/m1/s1

>  <InChI Key>
RFUZKBXHAYBHOX-RPWUZVMVSA-N

