
 CHEMBL303386

 70 73  0  0  0  0  0  0  0  0999 V2000
    6.1148   -0.9123    2.7588 C   0  0  0  0  0
    5.4645    0.3913    3.2381 C   0  0  0  0  0
    4.1451    0.0378    3.9435 C   0  0  0  0  0
    6.3593    1.1537    4.2200 C   0  0  0  0  0
    5.0796    1.2481    2.1322 O   0  0  0  0  0
    5.9996    1.6907    1.2462 C   0  0  0  0  0
    7.1952    1.4395    1.2441 O   0  0  0  0  0
    5.3798    2.4770    0.3311 N   0  0  0  0  0
    6.1012    3.1792   -0.7298 C   0  0  0  0  0
    5.1311    3.4260   -1.8950 C   0  0  0  0  0
    5.7472    4.0398   -3.1275 C   0  0  0  0  0
    6.3366    3.2362   -4.1117 C   0  0  0  0  0
    6.8576    3.8113   -5.2726 C   0  0  0  0  0
    6.8021    5.1921   -5.4563 C   0  0  0  0  0
    6.2326    6.0009   -4.4758 C   0  0  0  0  0
    5.7093    5.4282   -3.3167 C   0  0  0  0  0
    6.6173    4.5023   -0.1339 C   0  0  0  0  0
    5.8765    5.4705    0.0477 O   0  0  0  0  0
    7.9249    4.4708    0.2916 N   0  0  0  0  0
    8.5814    5.6327    0.8393 C   0  0  0  0  0
    9.5425    5.2496    2.0040 C   0  0  0  0  0
    9.7997    4.0693    2.2672 O   0  0  0  0  0
   10.0710    6.3143    2.7582 N   0  0  0  0  0
    9.7411    7.6842    2.5112 C   0  0  0  0  0
    9.5780    8.5672    3.5924 C   0  0  0  0  0
    9.1599    9.8881    3.3943 C   0  0  0  0  0
    8.9025   10.3573    2.1111 C   0  0  0  0  0
    9.0993    9.5163    1.0209 C   0  0  0  0  0
    9.5461    8.1980    1.2155 C   0  0  0  0  0
    9.8713    7.3976   -0.0010 C   0  0  0  0  0
    9.4074    6.2101   -0.2206 N   0  0  0  0  0
   10.7940    8.0047   -1.0172 C   0  0  0  0  0
   11.8000    8.9061   -0.6356 C   0  0  0  0  0
   12.6342    9.4795   -1.5973 C   0  0  0  0  0
   12.4803    9.1435   -2.9408 C   0  0  0  0  0
   11.5014    8.2262   -3.3237 C   0  0  0  0  0
   10.6620    7.6529   -2.3647 C   0  0  0  0  0
   10.8429    5.9726    3.9434 C   0  0  0  0  0
    7.0671   -0.7399    2.2503 H   0  0  0  0  0
    5.4665   -1.4293    2.0426 H   0  0  0  0  0
    6.3129   -1.5881    3.5981 H   0  0  0  0  0
    3.4650   -0.4826    3.2581 H   0  0  0  0  0
    3.6204    0.9426    4.2711 H   0  0  0  0  0
    4.3099   -0.6031    4.8162 H   0  0  0  0  0
    7.3445    1.3622    3.7921 H   0  0  0  0  0
    6.5117    0.5867    5.1447 H   0  0  0  0  0
    5.9161    2.1228    4.4758 H   0  0  0  0  0
    4.4525    2.7863    0.5897 H   0  0  0  0  0
    6.9496    2.5658   -1.0565 H   0  0  0  0  0
    4.2890    4.0512   -1.5673 H   0  0  0  0  0
    4.6692    2.4714   -2.1851 H   0  0  0  0  0
    6.3792    2.1561   -3.9905 H   0  0  0  0  0
    7.3015    3.1806   -6.0385 H   0  0  0  0  0
    7.2008    5.6376   -6.3634 H   0  0  0  0  0
    6.1889    7.0779   -4.6133 H   0  0  0  0  0
    5.2630    6.0740   -2.5617 H   0  0  0  0  0
    8.4274    3.5912    0.3545 H   0  0  0  0  0
    7.8081    6.3165    1.2058 H   0  0  0  0  0
    9.7180    8.2339    4.6175 H   0  0  0  0  0
    9.0121   10.5435    4.2499 H   0  0  0  0  0
    8.5564   11.3766    1.9583 H   0  0  0  0  0
    8.9105    9.8938    0.0175 H   0  0  0  0  0
   11.9569    9.1666    0.4080 H   0  0  0  0  0
   13.4070   10.1829   -1.2972 H   0  0  0  0  0
   13.1310    9.5892   -3.6897 H   0  0  0  0  0
   11.3919    7.9539   -4.3702 H   0  0  0  0  0
    9.9031    6.9360   -2.6728 H   0  0  0  0  0
   11.5980    6.7404    4.1419 H   0  0  0  0  0
   11.3682    5.0223    3.8059 H   0  0  0  0  0
   10.1654    5.8728    4.7967 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
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 17 18  2  0  0  0
 19 20  1  0  0  0
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 20 31  1  0  0  0
 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
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 27 28  1  0  0  0
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 28 62  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
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 37 67  1  0  0  0
 38 68  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303386

>  <PubChem CID>
13809511

>  <Formula>
C30H32N4O4

>  <Molecular Weight>
512.610000

>  <IUPAC Name>
tert-butyl N-[(2R)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C30H32N4O4/c1-30(2,3)38-29(37)31-23(19-20-13-7-5-8-14-20)27(35)33-26-28(36)34(4)24-18-12-11-17-22(24)25(32-26)21-15-9-6-10-16-21/h5-18,23,26H,19H2,1-4H3,(H,31,37)(H,33,35)/t23-,26?/m1/s1

>  <InChI Key>
BHERLKVKOAHWMG-GEPVFLLWSA-N

