
 CHEMBL601907

100104  0  0  0  0  0  0  0  0999 V2000
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   23.4022    9.5685   -2.0237 H   0  0  0  0  0
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   24.1345   13.5260   -0.4843 H   0  0  0  0  0
   23.4652   14.2513   -1.9587 H   0  0  0  0  0
   22.1190   14.5962    0.3567 H   0  0  0  0  0
   21.1993   14.0914   -1.0755 H   0  0  0  0  0
   22.2268   12.3172    1.1905 H   0  0  0  0  0
   20.6195   12.3019    0.4192 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL601907

>  <PubChem CID>
46232900

>  <Formula>
C37H50N6O7

>  <Molecular Weight>
690.842000

>  <IUPAC Name>
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-2-carbonyl]amino]pentanoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCC(CC4)C(=O)N5CCCC5

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCC(CC4)C(=O)N5CCCC5

>  <InChI Std. ID>
InChI=1S/C37H50N6O7/c1-2-3-9-24-50-37(49)43-22-20-42(21-23-43)36(48)30(12-13-33(44)45)39-34(46)32-26-29(25-31(38-32)27-10-5-4-6-11-27)40-18-14-28(15-19-40)35(47)41-16-7-8-17-41/h4-6,10-11,25-26,28,30H,2-3,7-9,12-24H2,1H3,(H,39,46)(H,44,45)/t30-/m0/s1

>  <InChI Key>
ALLHEJMQIBVNHN-PMERELPUSA-N

