
 CHEMBL603144

 98102  0  0  0  0  0  0  0  0999 V2000
    4.4695    7.5379   -4.4794 C   0  0  0  0  0
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   27.3344    6.7490    0.4315 H   0  0  0  0  0
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   25.6347    6.1628    1.8050 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL603144

>  <PubChem CID>
45141773

>  <Formula>
C36H50N6O6

>  <Molecular Weight>
662.832000

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

>  <XlogP>
1.9

>  <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)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)N5CCCC5

>  <InChI Std. ID>
InChI=1S/C36H50N6O6/c1-2-3-9-24-48-36(47)42-22-20-41(21-23-42)35(46)30(12-13-33(43)44)38-34(45)32-26-29(25-31(37-32)27-10-5-4-6-11-27)40-18-14-28(15-19-40)39-16-7-8-17-39/h4-6,10-11,25-26,28,30H,2-3,7-9,12-24H2,1H3,(H,38,45)(H,43,44)/t30-/m0/s1

>  <InChI Key>
BGFYKMHCOQHUCD-PMERELPUSA-N

