
 CHEMBL48168

 71 74  0  0  0  0  0  0  0  0999 V2000
   14.1567   -2.6073    4.3595 C   0  0  0  0  0
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    0.7557   -4.4114   -2.6987 H   0  0  0  0  0
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   -3.3110   -5.1086    0.0490 H   0  0  0  0  0
   -1.3920   -3.9078    1.0188 H   0  0  0  0  0
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    7.1816    3.3956    4.5400 H   0  0  0  0  0
    7.1814    3.0124    2.8156 H   0  0  0  0  0
    8.5043    6.2884    3.2555 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL48168

>  <PubChem CID>
44294031

>  <Formula>
C30H33ClN4O3

>  <Molecular Weight>
533.069000

>  <IUPAC Name>
2-[2-butyl-5-chloro-3-[[4-[[(2S)-2-(2-methylpyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazol-4-yl]acetic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C(CC3=CC=CC=C3)N4C=CC=C4C)CC(=O)O)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=CC=C3)N4C=CC=C4C)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C30H33ClN4O3/c1-3-4-12-27-33-29(31)25(19-28(36)37)35(27)20-23-13-15-24(16-14-23)32-30(38)26(34-17-8-9-21(34)2)18-22-10-6-5-7-11-22/h5-11,13-17,26H,3-4,12,18-20H2,1-2H3,(H,32,38)(H,36,37)/t26-/m0/s1

>  <InChI Key>
GKSXDFYDFXSKQV-SANMLTNESA-N

