
 CHEMBL2208320

 69 71  0  0  0  0  0  0  0  0999 V2000
   -1.4364   -0.8700   -1.2757 C   0  0  0  0  0
   -0.7559   -1.7196   -0.4037 C   0  0  0  0  0
    0.6297   -1.6101   -0.2512 C   0  0  0  0  0
    1.3450   -0.6434   -0.9690 C   0  0  0  0  0
    0.6455    0.2114   -1.8337 C   0  0  0  0  0
   -0.7347    0.0951   -1.9921 C   0  0  0  0  0
    2.8418   -0.5008   -0.8238 C   0  0  0  0  0
    3.7081   -1.5271   -1.5754 C   0  0  0  0  0
    3.5392   -1.4900   -3.1191 C   0  0  0  0  0
    2.5283   -1.1497   -3.7253 O   0  0  0  0  0
    4.5860   -2.0048   -3.8450 N   0  0  0  0  0
    5.1370   -1.2957   -1.3037 N   0  0  0  0  0
    5.7446   -1.6280   -0.1137 C   0  0  0  0  0
    5.1307   -2.0192    0.8743 O   0  0  0  0  0
    7.2905   -1.5805   -0.1973 C   0  0  0  0  0
    7.8562   -1.0371    1.1244 C   0  0  0  0  0
    9.3790   -0.8812    1.0970 C   0  0  0  0  0
    9.9104   -0.3189    2.4147 C   0  0  0  0  0
   11.3682   -0.2880    2.3717 N   0  0  0  0  0
   11.9707    0.7407    1.9102 C   0  0  0  0  0
   11.4743    1.8856    1.3954 N   0  0  0  0  0
   13.3195    0.7755    1.8903 N   0  0  0  0  0
    7.7694   -2.9358   -0.4619 N   0  0  0  0  0
    7.5084   -3.6185   -1.6358 C   0  0  0  0  0
    6.8329   -3.1394   -2.5394 O   0  0  0  0  0
    8.0811   -5.0034   -1.7052 C   0  0  0  0  0
    8.1101   -5.7405   -0.4978 C   0  0  0  0  0
    8.6212   -7.0346   -0.4493 C   0  0  0  0  0
    9.0960   -7.6223   -1.6097 C   0  0  0  0  0
    9.0497   -6.9160   -2.8140 C   0  0  0  0  0
    8.5338   -5.5991   -2.9063 C   0  0  0  0  0
    8.5176   -4.9633   -4.2473 C   0  0  0  0  0
    8.0172   -5.6687   -5.3617 C   0  0  0  0  0
    8.0401   -5.1220   -6.6479 C   0  0  0  0  0
    8.5476   -3.8436   -6.8477 C   0  0  0  0  0
    9.0410   -3.1210   -5.7646 C   0  0  0  0  0
    9.0397   -3.6813   -4.4813 C   0  0  0  0  0
   -2.5115   -0.9619   -1.4020 H   0  0  0  0  0
   -1.3069   -2.4699    0.1571 H   0  0  0  0  0
    1.1436   -2.2790    0.4355 H   0  0  0  0  0
    1.1824    0.9566   -2.4171 H   0  0  0  0  0
   -1.2546    0.7510   -2.6846 H   0  0  0  0  0
    3.0672   -0.5456    0.2504 H   0  0  0  0  0
    3.1378    0.5126   -1.1262 H   0  0  0  0  0
    3.4659   -2.5457   -1.2467 H   0  0  0  0  0
    5.2804   -2.6322   -3.4347 H   0  0  0  0  0
    4.4312   -2.1034   -4.8399 H   0  0  0  0  0
    5.7441   -1.3149   -2.1197 H   0  0  0  0  0
    7.5981   -0.9377   -1.0310 H   0  0  0  0  0
    7.5777   -1.6999    1.9540 H   0  0  0  0  0
    7.3987   -0.0620    1.3366 H   0  0  0  0  0
    9.6675   -0.2260    0.2667 H   0  0  0  0  0
    9.8579   -1.8496    0.9096 H   0  0  0  0  0
    9.6136   -0.9754    3.2415 H   0  0  0  0  0
    9.4764    0.6628    2.6375 H   0  0  0  0  0
   10.4930    1.8512    1.1547 H   0  0  0  0  0
   12.0276    2.2264    0.6173 H   0  0  0  0  0
   13.6907   -0.0067    2.4219 H   0  0  0  0  0
   13.6866    1.6504    2.2449 H   0  0  0  0  0
    8.4156   -3.3358    0.2052 H   0  0  0  0  0
    7.7031   -5.3251    0.4221 H   0  0  0  0  0
    8.6374   -7.5816    0.4901 H   0  0  0  0  0
    9.4934   -8.6340   -1.5872 H   0  0  0  0  0
    9.4339   -7.4121   -3.7055 H   0  0  0  0  0
    7.6029   -6.6678   -5.2362 H   0  0  0  0  0
    7.6610   -5.6971   -7.4889 H   0  0  0  0  0
    8.5595   -3.4118   -7.8449 H   0  0  0  0  0
    9.4324   -2.1186   -5.9168 H   0  0  0  0  0
    9.4501   -3.0956   -3.6625 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 64  1  0  0  0
 31 32  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>
CHEMBL2208320

>  <PubChem CID>
71457910

>  <Formula>
C28H32N6O3

>  <Molecular Weight>
500.603000

>  <IUPAC Name>
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-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=C2C3=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=C2C3=CC=CC=C3

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

>  <InChI Key>
OLITVZQCNVWUKT-DNQXCXABSA-N

