
 CHEMBL297653

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL297653

>  <PubChem CID>
15356431

>  <Formula>
C30H31ClN4O5

>  <Molecular Weight>
563.051000

>  <IUPAC Name>
1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C30H31ClN4O5/c1-2-3-11-26-33-28(31)24(18-27(36)37)35(26)19-21-12-14-22(15-13-21)32-29(38)25(17-20-8-5-4-6-9-20)34-16-7-10-23(34)30(39)40/h4-10,12-16,25H,2-3,11,17-19H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t25-/m0/s1

>  <InChI Key>
FXJKNRYTYKTBIU-VWLOTQADSA-N

