
 CHEMBL589198

 94 97  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL589198

>  <PubChem CID>
45141772

>  <Formula>
C34H48N6O6

>  <Molecular Weight>
636.794000

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

>  <XlogP>
1.4

>  <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)N(C)C

>  <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)N(C)C

>  <InChI Std. ID>
InChI=1S/C34H48N6O6/c1-4-5-9-22-46-34(45)40-20-18-39(19-21-40)33(44)28(12-13-31(41)42)36-32(43)30-24-27(38-16-14-26(15-17-38)37(2)3)23-29(35-30)25-10-7-6-8-11-25/h6-8,10-11,23-24,26,28H,4-5,9,12-22H2,1-3H3,(H,36,43)(H,41,42)/t28-/m0/s1

>  <InChI Key>
BPBAHOWWDVNYKR-NDEPHWFRSA-N

