
 CHEMBL540800

 81 83  0  0  0  0  0  0  0  0999 V2000
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    3.8070   -8.3434   -9.2338 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL540800

>  <PubChem CID>
45264584

>  <Formula>
C31H42ClN3O4

>  <Molecular Weight>
556.144000

>  <IUPAC Name>
3-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanoic acid;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C(=O)NC(CCCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CC(C4=CC=CC=C34)CCC(=O)O)N.Cl

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CCCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CC(C4=CC=CC=C34)CCC(=O)O)N.Cl

>  <InChI Std. ID>
InChI=1S/C31H41N3O4.ClH/c1-30(2,32)29(38)33-26(14-8-11-22-9-4-3-5-10-22)28(37)34-19-17-31(18-20-34)21-23(15-16-27(35)36)24-12-6-7-13-25(24)31;/h3-7,9-10,12-13,23,26H,8,11,14-21,32H2,1-2H3,(H,33,38)(H,35,36);1H/t23?,26-;/m1./s1

>  <InChI Key>
DLMURKZHLKGAIE-LEPAHFLUSA-N

