
 CHEMBL2172149

 98102  0  0  0  0  0  0  0  0999 V2000
    0.1856    6.6775    6.9394 C   0  0  0  0  0
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   13.8724   16.0339   -0.7760 H   0  0  0  0  0
   14.4677   18.3850   -0.6962 H   0  0  0  0  0
   12.9591   20.0429    0.3616 H   0  0  0  0  0
   10.8148   19.2972    1.3645 H   0  0  0  0  0
   10.1796   16.9263    1.3223 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2172149

>  <PubChem CID>
44129060

>  <Formula>
C35H47N7O9

>  <Molecular Weight>
709.801000

>  <IUPAC Name>
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCCC3C(=O)NC4CCC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCC[C@H]3C(=O)NC4CCC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H47N7O9/c1-2-3-21-50-35(49)40-19-17-39(18-20-40)34(48)26(14-15-31(44)45)37-32(46)27-22-30(42(38-27)25-11-5-4-6-12-25)51-23-29(43)41-16-8-13-28(41)33(47)36-24-9-7-10-24/h4-6,11-12,22,24,26,28H,2-3,7-10,13-21,23H2,1H3,(H,36,47)(H,37,46)(H,44,45)/t26-,28-/m0/s1

>  <InChI Key>
BEORAWYIKRCZKI-XCZPVHLTSA-N

