
 CHEMBL45659

 80 83  0  0  0  0  0  0  0  0999 V2000
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    5.0413    1.8326   -1.3604 H   0  0  0  0  0
    6.6499    1.3831   -1.8678 H   0  0  0  0  0
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    7.6644    2.2771    3.8707 H   0  0  0  0  0
    5.2507    2.4896    3.3429 H   0  0  0  0  0
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    2.7885    0.2064   -1.1847 H   0  0  0  0  0
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    6.7715   -0.7483   -3.7900 H   0  0  0  0  0
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    0.4088   -3.1590   -6.6354 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL45659

>  <PubChem CID>
44294051

>  <Formula>
C33H37ClN4O5

>  <Molecular Weight>
605.132000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C33H37ClN4O5/c1-4-6-12-29-36-31(34)27(20-30(39)40)38(29)21-24-13-15-25(16-14-24)35-32(41)28(19-23-10-8-7-9-11-23)37-18-17-26(22(37)3)33(42)43-5-2/h7-11,13-18,28H,4-6,12,19-21H2,1-3H3,(H,35,41)(H,39,40)/t28-/m0/s1

>  <InChI Key>
ANTFJULGFXKHGK-NDEPHWFRSA-N

