
 CHEMBL74471

 93 97  0  0  0  0  0  0  0  0999 V2000
    4.6765   -1.3575    0.4422 C   0  0  0  0  0
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    8.4629    2.5756    5.4745 H   0  0  0  0  0
    6.2872    4.4023    5.7222 H   0  0  0  0  0
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    5.6317   10.0578    5.4251 H   0  0  0  0  0
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    6.1358   -2.6759    4.4121 H   0  0  0  0  0
    4.5082   -2.7877    5.0942 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL74471

>  <PubChem CID>
44314609

>  <Formula>
C36H45BrN6O5

>  <Molecular Weight>
721.697000

>  <IUPAC Name>
2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCC(N1C(=O)NC(CC(C)C)C(=O)NC(CC2=C(NC3=CC=CC=C32)Br)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C

>  <Isomeric SMILES>
C[C@@H]1CCC[C@@H](N1C(=O)NC(CC(C)C)C(=O)N[C@H](CC2=C(NC3=CC=CC=C32)Br)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C36H45BrN6O5/c1-20(2)16-29(42-36(48)43-21(3)10-9-11-22(43)4)33(44)40-30(18-26-25-13-6-8-15-28(25)39-32(26)37)34(45)41-31(35(46)47)17-23-19-38-27-14-7-5-12-24(23)27/h5-8,12-15,19-22,29-31,38-39H,9-11,16-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,48)(H,46,47)/t21-,22+,29?,30-,31?/m1/s1

>  <InChI Key>
CLFPRXYAWSKZIE-UBLKFLPKSA-N

