
 CHEMBL2208319

 72 74  0  0  0  0  0  0  0  0999 V2000
    3.8583   -7.8888   -1.3284 C   0  0  0  0  0
    3.2815   -7.6165   -0.0906 C   0  0  0  0  0
    3.1592   -6.2973    0.3541 C   0  0  0  0  0
    3.6216   -5.2332   -0.4303 C   0  0  0  0  0
    4.2028   -5.5239   -1.6753 C   0  0  0  0  0
    4.3190   -6.8419   -2.1215 C   0  0  0  0  0
    3.4070   -3.7910   -0.0238 C   0  0  0  0  0
    4.0865   -3.2825    1.2590 C   0  0  0  0  0
    3.3459   -3.6796    2.5560 C   0  0  0  0  0
    2.1849   -4.0744    2.6067 O   0  0  0  0  0
    4.0080   -3.3935    3.7228 N   0  0  0  0  0
    5.5162   -3.6028    1.3399 N   0  0  0  0  0
    6.4198   -2.7120    1.8878 C   0  0  0  0  0
    6.0997   -1.5579    2.1621 O   0  0  0  0  0
    7.8382   -3.2832    2.0986 C   0  0  0  0  0
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    8.4579   -1.8584    4.1836 C   0  0  0  0  0
    9.3544   -0.7181    4.6807 C   0  0  0  0  0
   10.7041   -1.2290    4.8981 N   0  0  0  0  0
   11.5873   -0.4343    5.3672 C   0  0  0  0  0
   12.8400   -0.8821    5.5993 N   0  0  0  0  0
   11.4943    0.8699    5.7100 N   0  0  0  0  0
    7.7367   -4.5417    2.8361 N   0  0  0  0  0
    8.7339   -5.4973    2.7903 C   0  0  0  0  0
    9.7420   -5.3125    2.1064 O   0  0  0  0  0
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    4.4446   -7.0719    5.0720 C   0  0  0  0  0
    4.7878   -7.5946    3.8271 C   0  0  0  0  0
    6.1070   -7.5267    3.3755 C   0  0  0  0  0
    9.1199   -8.0520    3.0600 C   0  0  0  0  0
    9.5168   -9.0990    3.9120 C   0  0  0  0  0
   10.0660  -10.2759    3.3957 C   0  0  0  0  0
   10.2241  -10.4289    2.0208 C   0  0  0  0  0
    9.8177   -9.4128    1.1609 C   0  0  0  0  0
    9.2596   -8.2396    1.6745 C   0  0  0  0  0
    3.9321   -8.9137   -1.6821 H   0  0  0  0  0
    2.9009   -8.4309    0.5205 H   0  0  0  0  0
    2.6599   -6.1180    1.3029 H   0  0  0  0  0
    4.5458   -4.7213   -2.3254 H   0  0  0  0  0
    4.7513   -7.0487   -3.0973 H   0  0  0  0  0
    2.3245   -3.6156    0.0276 H   0  0  0  0  0
    3.7623   -3.1529   -0.8453 H   0  0  0  0  0
    3.9928   -2.1878    1.2314 H   0  0  0  0  0
    4.6904   -2.6420    3.7113 H   0  0  0  0  0
    3.4600   -3.4944    4.5673 H   0  0  0  0  0
    5.7870   -4.5804    1.2862 H   0  0  0  0  0
    8.2255   -3.5184    1.0984 H   0  0  0  0  0
    8.8355   -1.3748    2.1137 H   0  0  0  0  0
    9.8173   -2.6916    2.7365 H   0  0  0  0  0
    8.5462   -2.7218    4.8535 H   0  0  0  0  0
    7.4204   -1.5148    4.2406 H   0  0  0  0  0
    8.9412   -0.3338    5.6209 H   0  0  0  0  0
    9.3580    0.0975    3.9472 H   0  0  0  0  0
   12.8688   -1.8902    5.4758 H   0  0  0  0  0
   13.1760   -0.6262    6.5193 H   0  0  0  0  0
   10.6804    1.3405    5.3364 H   0  0  0  0  0
   12.3413    1.3817    5.4907 H   0  0  0  0  0
    6.9835   -4.6384    3.5082 H   0  0  0  0  0
    9.1695   -6.5566    4.5466 H   0  0  0  0  0
    7.4919   -5.9683    6.0761 H   0  0  0  0  0
    5.1544   -6.0873    6.8492 H   0  0  0  0  0
    3.4137   -7.1192    5.4143 H   0  0  0  0  0
    4.0247   -8.0549    3.2044 H   0  0  0  0  0
    6.3453   -7.9350    2.3952 H   0  0  0  0  0
    9.4042   -9.0022    4.9900 H   0  0  0  0  0
   10.3771  -11.0713    4.0681 H   0  0  0  0  0
   10.6651  -11.3373    1.6192 H   0  0  0  0  0
    9.9438   -9.5256    0.0872 H   0  0  0  0  0
    8.9609   -7.4649    0.9716 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 12 13  1  0  0  0
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 15 23  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
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 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208319

>  <PubChem CID>
71457909

>  <Formula>
C29H34N6O3

>  <Molecular Weight>
514.630000

>  <IUPAC Name>
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide

>  <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)C(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)C(C2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C29H34N6O3/c30-26(36)24(19-20-11-4-1-5-12-20)35-27(37)23(17-10-18-33-29(31)32)34-28(38)25(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-25H,10,17-19H2,(H2,30,36)(H,34,38)(H,35,37)(H4,31,32,33)/t23-,24+/m1/s1

>  <InChI Key>
QHRQNVHQRRXWNL-RPWUZVMVSA-N

