
 CHEMBL2208324

 69 71  0  0  0  0  0  0  0  0999 V2000
    2.4393    2.5252   -1.6449 C   0  0  0  0  0
    2.8412    2.1151   -0.3759 C   0  0  0  0  0
    2.7697    0.7670   -0.0164 C   0  0  0  0  0
    2.3106   -0.1914   -0.9299 C   0  0  0  0  0
    1.8947    0.2396   -2.2003 C   0  0  0  0  0
    1.9631    1.5876   -2.5567 C   0  0  0  0  0
    2.1910   -1.6592   -0.5770 C   0  0  0  0  0
    3.2947   -2.2437    0.3232 C   0  0  0  0  0
    3.0179   -3.7498    0.4883 C   0  0  0  0  0
    3.4795   -4.6214   -0.2415 O   0  0  0  0  0
    2.1139   -4.0729    1.4664 N   0  0  0  0  0
    4.6238   -2.0302   -0.2337 N   0  0  0  0  0
    5.7515   -2.2007    0.5344 C   0  0  0  0  0
    5.7148   -2.6541    1.6779 O   0  0  0  0  0
    7.0638   -1.8299   -0.1760 C   0  0  0  0  0
    7.9067   -0.9066    0.7166 C   0  0  0  0  0
    7.1788    0.4059    1.0162 C   0  0  0  0  0
    8.0240    1.3507    1.8654 C   0  0  0  0  0
    7.2246    2.5464    2.1120 N   0  0  0  0  0
    7.7320    3.4875    2.8103 C   0  0  0  0  0
    8.9422    3.5781    3.4019 N   0  0  0  0  0
    7.0200    4.6123    3.0337 N   0  0  0  0  0
    7.7766   -3.0689   -0.4610 N   0  0  0  0  0
    8.7053   -3.1421   -1.4762 C   0  0  0  0  0
    8.9363   -2.2087   -2.2377 O   0  0  0  0  0
    9.4795   -4.4103   -1.5896 C   0  0  0  0  0
    9.0002   -5.6292   -1.1057 C   0  0  0  0  0
    9.7935   -6.7821   -1.1948 C   0  0  0  0  0
   11.0717   -6.7600   -1.7848 C   0  0  0  0  0
   11.5145   -5.5298   -2.3033 C   0  0  0  0  0
   10.7336   -4.3707   -2.2063 C   0  0  0  0  0
   11.9166   -7.9780   -1.8465 C   0  0  0  0  0
   11.3556   -9.2561   -2.0269 C   0  0  0  0  0
   12.1502  -10.4075   -2.0567 C   0  0  0  0  0
   13.5306  -10.3066   -1.9205 C   0  0  0  0  0
   14.1151   -9.0561   -1.7520 C   0  0  0  0  0
   13.3162   -7.9080   -1.7103 C   0  0  0  0  0
    2.4954    3.5745   -1.9214 H   0  0  0  0  0
    3.2130    2.8456    0.3385 H   0  0  0  0  0
    3.0856    0.4866    0.9853 H   0  0  0  0  0
    1.5136   -0.4749   -2.9275 H   0  0  0  0  0
    1.6435    1.9048   -3.5460 H   0  0  0  0  0
    2.1739   -2.2387   -1.5112 H   0  0  0  0  0
    1.2103   -1.8104   -0.1074 H   0  0  0  0  0
    3.2725   -1.7830    1.3186 H   0  0  0  0  0
    1.9542   -3.4514    2.2488 H   0  0  0  0  0
    1.9944   -5.0635    1.6384 H   0  0  0  0  0
    4.7223   -1.9244   -1.2367 H   0  0  0  0  0
    6.8469   -1.3225   -1.1234 H   0  0  0  0  0
    8.8614   -0.6890    0.2216 H   0  0  0  0  0
    8.1548   -1.4130    1.6587 H   0  0  0  0  0
    6.2399    0.2043    1.5467 H   0  0  0  0  0
    6.9059    0.9011    0.0760 H   0  0  0  0  0
    8.9467    1.6040    1.3302 H   0  0  0  0  0
    8.2847    0.8585    2.8100 H   0  0  0  0  0
    9.4368    2.6985    3.4758 H   0  0  0  0  0
    8.8947    4.0453    4.2999 H   0  0  0  0  0
    6.1860    4.6026    2.4540 H   0  0  0  0  0
    7.5636    5.4481    2.8576 H   0  0  0  0  0
    7.7262   -3.7940    0.2429 H   0  0  0  0  0
    8.0098   -5.7143   -0.6677 H   0  0  0  0  0
    9.3965   -7.7059   -0.7781 H   0  0  0  0  0
   12.4802   -5.4545   -2.7994 H   0  0  0  0  0
   11.1151   -3.4340   -2.6089 H   0  0  0  0  0
   10.2820   -9.3743   -2.1565 H   0  0  0  0  0
   11.6867  -11.3817   -2.1886 H   0  0  0  0  0
   14.1489  -11.1999   -1.9454 H   0  0  0  0  0
   15.1934   -8.9697   -1.6456 H   0  0  0  0  0
   13.8082   -6.9507   -1.5521 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
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 56  1  0  0  0
 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
 28 62  1  0  0  0
 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>
CHEMBL2208324

>  <PubChem CID>
71461538

>  <Formula>
C28H32N6O3

>  <Molecular Weight>
500.603000

>  <IUPAC Name>
N-[(2S)-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-/m0/s1

>  <InChI Key>
RFUZKBXHAYBHOX-ZEQRLZLVSA-N

