
 CHEMBL554852

 80 84  0  0  0  0  0  0  0  0999 V2000
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    9.2728    4.7750   -6.5446 H   0  0  0  0  0
   10.6899    0.2647   -5.5417 H   0  0  0  0  0
   11.9726   -1.8810   -7.6656 H   0  0  0  0  0
   12.8053   -2.7500   -6.3630 H   0  0  0  0  0
   12.4421   -1.0314   -6.1926 H   0  0  0  0  0
    9.8277   -2.5721   -3.9635 H   0  0  0  0  0
   11.1781   -1.4390   -4.0116 H   0  0  0  0  0
   11.4905   -3.1750   -4.0936 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL554852

>  <PubChem CID>
44314963

>  <Formula>
C32H40N4O4

>  <Molecular Weight>
544.696000

>  <IUPAC Name>
ethyl 2-[(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(CCN(CC2)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15

>  <Isomeric SMILES>
CCOC(=O)C[C@H]1CC2(CCN(CC2)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15

>  <InChI Std. ID>
InChI=1S/C32H40N4O4/c1-4-40-28(37)18-21-19-32(25-11-7-5-9-23(21)25)13-15-36(16-14-32)29(38)27(35-30(39)31(2,3)33)17-22-20-34-26-12-8-6-10-24(22)26/h5-12,20-21,27,34H,4,13-19,33H2,1-3H3,(H,35,39)/t21-,27+/m0/s1

>  <InChI Key>
MYQAPLQODBOKJG-KDYSTLNUSA-N

