
 CHEMBL601692

101105  0  0  0  0  0  0  0  0999 V2000
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   28.1829    9.5783   -1.0953 H   0  0  0  0  0
   25.8524    8.8866    0.0992 H   0  0  0  0  0
   25.8768   10.1983   -1.1074 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL601692

>  <PubChem CID>
45142217

>  <Formula>
C37H52N6O6

>  <Molecular Weight>
676.859000

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

>  <XlogP>
2.1

>  <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)CN5CCCC5

>  <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)CN5CCCC5

>  <InChI Std. ID>
InChI=1S/C37H52N6O6/c1-2-3-9-24-49-37(48)43-22-20-42(21-23-43)36(47)31(12-13-34(44)45)39-35(46)33-26-30(25-32(38-33)29-10-5-4-6-11-29)41-18-14-28(15-19-41)27-40-16-7-8-17-40/h4-6,10-11,25-26,28,31H,2-3,7-9,12-24,27H2,1H3,(H,39,46)(H,44,45)/t31-/m0/s1

>  <InChI Key>
BDSUWXPQUDLPGI-HKBQPEDESA-N

