
 CHEMBL601447

101104  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL601447

>  <PubChem CID>
46232920

>  <Formula>
C36H51N7O7

>  <Molecular Weight>
693.846000

>  <IUPAC Name>
(4S)-4-[[4-[4-(diethylcarbamoyl)piperazin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

>  <XlogP>
3.1

>  <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)N4CCN(CC4)C(=O)N(CC)CC

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCN(CC4)C(=O)N(CC)CC

>  <InChI Std. ID>
InChI=1S/C36H51N7O7/c1-4-7-11-24-50-36(49)43-22-18-41(19-23-43)34(47)29(14-15-32(44)45)38-33(46)31-26-28(25-30(37-31)27-12-9-8-10-13-27)40-16-20-42(21-17-40)35(48)39(5-2)6-3/h8-10,12-13,25-26,29H,4-7,11,14-24H2,1-3H3,(H,38,46)(H,44,45)/t29-/m0/s1

>  <InChI Key>
BGPILGQGXWSFLA-LJAQVGFWSA-N

