
 CHEMBL49748

 71 73  0  0  0  0  0  0  0  0999 V2000
    7.6242    2.3130   -8.1454 C   0  0  0  0  0
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   12.7855   -0.8784   -0.8324 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL49748

>  <PubChem CID>
44293656

>  <Formula>
C27H35ClN4O4

>  <Molecular Weight>
515.051000

>  <IUPAC Name>
methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]anilino]-1-oxohexan-2-yl]pyrrole-2-carboxylate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C(CCCC)N3C=CC=C3C(=O)OC)CO)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CCCC)N3C=CC=C3C(=O)OC)CO)Cl

>  <InChI Std. ID>
InChI=1S/C27H35ClN4O4/c1-4-6-9-21(31-16-8-10-22(31)27(35)36-3)26(34)29-20-14-12-19(13-15-20)17-32-23(18-33)25(28)30-24(32)11-7-5-2/h8,10,12-16,21,33H,4-7,9,11,17-18H2,1-3H3,(H,29,34)/t21-/m0/s1

>  <InChI Key>
DVMFXMITTFQZBJ-NRFANRHFSA-N

