
 CHEMBL293200

 99104  0  0  0  0  0  0  0  0999 V2000
    1.4317    2.2735    5.6580 C   0  0  0  0  0
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    6.6393    7.7029    0.5762 H   0  0  0  0  0
    8.1928    8.8082    2.3654 H   0  0  0  0  0
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    5.7173    6.9196    4.7047 H   0  0  0  0  0
    3.7634    8.4137    5.1643 H   0  0  0  0  0
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    3.1752   12.7472    2.7593 H   0  0  0  0  0
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    9.0619    8.9266    0.4789 H   0  0  0  0  0
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   10.6665   10.0845   -1.0916 H   0  0  0  0  0
   10.9914    8.7856   -4.3748 H   0  0  0  0  0
    9.2922    9.0090   -6.1473 H   0  0  0  0  0
    6.9546    9.6096   -5.5754 H   0  0  0  0  0
    6.3244   10.0152   -3.2118 H   0  0  0  0  0
    8.0056    9.8450   -1.4364 H   0  0  0  0  0
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   13.9919    7.7273    1.2075 H   0  0  0  0  0
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   15.6663   10.9085   -1.9367 H   0  0  0  0  0
   16.5996    9.5356   -3.7797 H   0  0  0  0  0
   16.3572    7.0675   -3.7343 H   0  0  0  0  0
   15.1693    5.9703   -1.8668 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL293200

>  <PubChem CID>
15755318

>  <Formula>
C43H45N5O6

>  <Molecular Weight>
727.862000

>  <IUPAC Name>
benzyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoate

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)OCC6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C43H45N5O6/c1-43(2,3)54-42(52)48-37(24-31-26-45-35-21-13-11-19-33(31)35)40(50)46-36(23-30-25-44-34-20-12-10-18-32(30)34)39(49)47-38(22-28-14-6-4-7-15-28)41(51)53-27-29-16-8-5-9-17-29/h4-21,25-26,36-38,44-45H,22-24,27H2,1-3H3,(H,46,50)(H,47,49)(H,48,52)/t36-,37-,38+/m1/s1

>  <InChI Key>
BPBSCJWDFWAHGU-IZNNDHRXSA-N

