
 CHEMBL599606

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.7029    0.6942   -2.9584 C   0  0  0  0  0
    2.0909    1.8625   -3.8477 C   0  0  0  0  0
    3.1456    2.6287   -3.2476 O   0  0  0  0  0
    2.7600    3.5247   -2.3001 C   0  0  0  0  0
    1.5959    3.6912   -1.9539 O   0  0  0  0  0
    3.8275    4.2064   -1.7499 N   0  0  0  0  0
    3.5602    5.2801   -0.7992 C   0  0  0  0  0
    4.6415    5.3531    0.2830 C   0  0  0  0  0
    5.9958    5.3813   -0.2869 N   0  0  0  0  0
    6.2666    4.3118   -1.2563 C   0  0  0  0  0
    5.1727    4.2019   -2.3305 C   0  0  0  0  0
    7.0628    6.1294    0.1896 C   0  0  0  0  0
    8.2265    5.8928   -0.1590 O   0  0  0  0  0
    6.7895    7.2989    1.1638 C   0  0  0  0  0
    7.2530    6.9625    2.5848 C   0  0  0  0  0
    6.4675    5.8171    3.2194 C   0  0  0  0  0
    6.8898    5.5890    4.6458 C   0  0  0  0  0
    7.3678    6.4059    5.4108 O   0  0  0  0  0
    6.6341    4.3306    5.0521 O   0  0  0  0  0
    7.5531    8.4360    0.6488 N   0  0  0  0  0
    7.0232    9.2281   -0.3497 C   0  0  0  0  0
    5.8546    9.1439   -0.7138 O   0  0  0  0  0
    7.9268   10.2474   -0.9504 C   0  0  0  0  0
    9.3116   10.0655   -1.0442 C   0  0  0  0  0
   10.1431   11.0831   -1.5413 C   0  0  0  0  0
    9.5248   12.2822   -1.9568 C   0  0  0  0  0
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    7.5102   13.7267   -2.4357 C   0  0  0  0  0
    8.0338   14.4113   -3.5485 C   0  0  0  0  0
    7.4493   15.5903   -4.0235 C   0  0  0  0  0
    6.3173   16.1070   -3.4024 C   0  0  0  0  0
    5.7738   15.4487   -2.3045 C   0  0  0  0  0
    6.3676   14.2763   -1.8248 C   0  0  0  0  0
   11.6131   10.9052   -1.6292 C   0  0  0  0  0
   12.3286   10.1933   -0.6483 C   0  0  0  0  0
   13.7140   10.0186   -0.7363 C   0  0  0  0  0
   14.4199   10.5635   -1.8036 C   0  0  0  0  0
   13.7404   11.2766   -2.7854 C   0  0  0  0  0
   12.3535   11.4388   -2.7010 C   0  0  0  0  0
    0.9477    0.0710   -3.4456 H   0  0  0  0  0
    1.2999    1.0404   -2.0015 H   0  0  0  0  0
    2.5779    0.0774   -2.7293 H   0  0  0  0  0
    1.2278    2.4969   -4.0805 H   0  0  0  0  0
    2.4760    1.4831   -4.7999 H   0  0  0  0  0
    2.5813    5.1466   -0.3270 H   0  0  0  0  0
    3.5297    6.2163   -1.3692 H   0  0  0  0  0
    4.4395    6.2015    0.9335 H   0  0  0  0  0
    4.5948    4.4544    0.9111 H   0  0  0  0  0
    7.2350    4.4608   -1.7452 H   0  0  0  0  0
    6.3242    3.3775   -0.6851 H   0  0  0  0  0
    5.2236    5.0672   -3.0031 H   0  0  0  0  0
    5.3432    3.3069   -2.9356 H   0  0  0  0  0
    5.7430    7.6005    1.1703 H   0  0  0  0  0
    7.1569    7.8617    3.2083 H   0  0  0  0  0
    8.3222    6.7110    2.5878 H   0  0  0  0  0
    6.6452    4.8939    2.6573 H   0  0  0  0  0
    5.3942    6.0319    3.2194 H   0  0  0  0  0
    6.9343    4.3132    5.9858 H   0  0  0  0  0
    8.5542    8.4048    0.7817 H   0  0  0  0  0
    9.7508    9.1122   -0.7627 H   0  0  0  0  0
   10.1566   13.1028   -2.2952 H   0  0  0  0  0
    6.2606   11.5221   -1.3971 H   0  0  0  0  0
    8.9026   14.0237   -4.0759 H   0  0  0  0  0
    7.8773   16.0986   -4.8837 H   0  0  0  0  0
    5.8580   17.0188   -3.7744 H   0  0  0  0  0
    4.8868   15.8445   -1.8166 H   0  0  0  0  0
    5.9224   13.7987   -0.9544 H   0  0  0  0  0
   11.8156    9.7695    0.2120 H   0  0  0  0  0
   14.2395    9.4588    0.0333 H   0  0  0  0  0
   15.4966   10.4320   -1.8705 H   0  0  0  0  0
   14.2862   11.7045   -3.6225 H   0  0  0  0  0
   11.8541   11.9832   -3.4998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
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  7 47  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
 32 66  1  0  0  0
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 33 67  1  0  0  0
 34 68  1  0  0  0
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 35 40  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 37 38  2  0  0  0
 37 70  1  0  0  0
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 40 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL599606

>  <PubChem CID>
46233322

>  <Formula>
C31H33N3O6

>  <Molecular Weight>
543.620000

>  <IUPAC Name>
(4S)-4-[(3,5-diphenylbenzoyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=C2)C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=C2)C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H33N3O6/c1-2-40-31(39)34-17-15-33(16-18-34)30(38)27(13-14-28(35)36)32-29(37)26-20-24(22-9-5-3-6-10-22)19-25(21-26)23-11-7-4-8-12-23/h3-12,19-21,27H,2,13-18H2,1H3,(H,32,37)(H,35,36)/t27-/m0/s1

>  <InChI Key>
AOZJDOHXGPKBLN-MHZLTWQESA-N

