
 CHEMBL2208321

 69 71  0  0  0  0  0  0  0  0999 V2000
    2.9131   -4.1071   -4.7996 C   0  0  0  0  0
    3.6131   -2.9220   -4.5812 C   0  0  0  0  0
    3.4677   -2.2358   -3.3751 C   0  0  0  0  0
    2.6287   -2.7364   -2.3700 C   0  0  0  0  0
    1.9190   -3.9225   -2.6062 C   0  0  0  0  0
    2.0624   -4.6044   -3.8148 C   0  0  0  0  0
    2.5091   -2.0254   -1.0388 C   0  0  0  0  0
    3.5177   -2.4878    0.0300 C   0  0  0  0  0
    3.2408   -3.9510    0.4294 C   0  0  0  0  0
    2.2497   -4.2963    1.0685 O   0  0  0  0  0
    4.0752   -4.8991   -0.0978 N   0  0  0  0  0
    4.9087   -2.2712   -0.3835 N   0  0  0  0  0
    5.9121   -2.0989    0.5483 C   0  0  0  0  0
    5.7077   -2.1289    1.7577 O   0  0  0  0  0
    7.3125   -1.9399   -0.0702 C   0  0  0  0  0
    8.2911   -1.3370    0.9454 C   0  0  0  0  0
    9.6569   -1.0233    0.3328 C   0  0  0  0  0
   10.5622   -0.2997    1.3269 C   0  0  0  0  0
   11.8551   -0.0951    0.6846 N   0  0  0  0  0
   12.7914    0.4531    1.3584 C   0  0  0  0  0
   12.7944    0.9142    2.6278 N   0  0  0  0  0
   14.0056    0.6305    0.7963 N   0  0  0  0  0
    7.7542   -3.2604   -0.5213 N   0  0  0  0  0
    8.3745   -3.4325   -1.7399 C   0  0  0  0  0
    8.4393   -2.5301   -2.5710 O   0  0  0  0  0
    8.9349   -4.7808   -2.0586 C   0  0  0  0  0
    9.2380   -5.0501   -3.3982 C   0  0  0  0  0
    9.7190   -6.3002   -3.7728 C   0  0  0  0  0
    9.8973   -7.2940   -2.8091 C   0  0  0  0  0
    9.6362   -7.0566   -1.4462 C   0  0  0  0  0
    9.1683   -5.7725   -1.0902 C   0  0  0  0  0
    9.8303   -8.1263   -0.4336 C   0  0  0  0  0
   10.8512   -9.0878   -0.5630 C   0  0  0  0  0
   11.0101  -10.1205    0.3678 C   0  0  0  0  0
   10.1596  -10.2079    1.4640 C   0  0  0  0  0
    9.1508   -9.2648    1.6271 C   0  0  0  0  0
    8.9855   -8.2416    0.6866 C   0  0  0  0  0
    3.0238   -4.6383   -5.7415 H   0  0  0  0  0
    4.2697   -2.5289   -5.3539 H   0  0  0  0  0
    4.0140   -1.3060   -3.2286 H   0  0  0  0  0
    1.2496   -4.3260   -1.8475 H   0  0  0  0  0
    1.5071   -5.5228   -3.9886 H   0  0  0  0  0
    1.4858   -2.1553   -0.6628 H   0  0  0  0  0
    2.6275   -0.9467   -1.2065 H   0  0  0  0  0
    3.3540   -1.8927    0.9377 H   0  0  0  0  0
    4.6486   -4.6767   -0.8993 H   0  0  0  0  0
    3.8004   -5.8623    0.0403 H   0  0  0  0  0
    5.1794   -2.4598   -1.3419 H   0  0  0  0  0
    7.2207   -1.2605   -0.9266 H   0  0  0  0  0
    8.4233   -2.0199    1.7946 H   0  0  0  0  0
    7.8584   -0.4129    1.3505 H   0  0  0  0  0
    9.5318   -0.4038   -0.5642 H   0  0  0  0  0
   10.1458   -1.9507    0.0115 H   0  0  0  0  0
   10.6721   -0.9071    2.2330 H   0  0  0  0  0
   10.1108    0.6621    1.5978 H   0  0  0  0  0
   11.8725    1.0381    3.0260 H   0  0  0  0  0
   13.3480    1.7576    2.7250 H   0  0  0  0  0
   14.0366    0.1447   -0.0958 H   0  0  0  0  0
   14.7554    0.3131    1.3979 H   0  0  0  0  0
    7.6702   -4.0199    0.1398 H   0  0  0  0  0
    9.0948   -4.2849   -4.1591 H   0  0  0  0  0
    9.9450   -6.5060   -4.8164 H   0  0  0  0  0
   10.2391   -8.2714   -3.1447 H   0  0  0  0  0
    9.0158   -5.5489   -0.0392 H   0  0  0  0  0
   11.5490   -9.0448   -1.3963 H   0  0  0  0  0
   11.8009  -10.8543    0.2332 H   0  0  0  0  0
   10.2819  -11.0087    2.1885 H   0  0  0  0  0
    8.4829   -9.3273    2.4825 H   0  0  0  0  0
    8.1654   -7.5436    0.8376 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 63  1  0  0  0
 30 31  2  0  0  0
 30 32  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>
CHEMBL2208321

>  <PubChem CID>
71461537

>  <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]-3-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=CC(=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=CC(=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H32N6O3/c29-25(35)24(17-19-9-3-1-4-10-19)34-27(37)23(15-8-16-32-28(30)31)33-26(36)22-14-7-13-21(18-22)20-11-5-2-6-12-20/h1-7,9-14,18,23-24H,8,15-17H2,(H2,29,35)(H,33,36)(H,34,37)(H4,30,31,32)/t23-,24-/m0/s1

>  <InChI Key>
POUFILVXNGANSY-ZEQRLZLVSA-N

