
 CHEMBL428104

 80 84  0  0  0  0  0  0  0  0999 V2000
    3.2093    0.5865    4.8646 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL428104

>  <PubChem CID>
9914742

>  <Formula>
C30H42FN5O2

>  <Molecular Weight>
523.697000

>  <IUPAC Name>
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN(C1CCN(CC1)CC2CN(CC2C3=CC(=CC=C3)F)C(CC4CCC4)C(=O)O)C5=NC=CC=N5

>  <Isomeric SMILES>
CCCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC(=CC=C3)F)[C@H](CC4CCC4)C(=O)O)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C30H42FN5O2/c1-2-14-36(30-32-12-5-13-33-30)26-10-15-34(16-11-26)19-24-20-35(28(29(37)38)17-22-6-3-7-22)21-27(24)23-8-4-9-25(31)18-23/h4-5,8-9,12-13,18,22,24,26-28H,2-3,6-7,10-11,14-17,19-21H2,1H3,(H,37,38)/t24-,27+,28+/m0/s1

>  <InChI Key>
ATYIPORMNOLRNY-HNPKZYAISA-N

