
 CHEMBL544769

 81 83  0  0  0  0  0  0  0  0999 V2000
    4.7826   -1.9391   -1.7132 C   0  0  0  0  0
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   11.3519   14.8172    4.6201 H   0  0  0  0  0
   11.1462   12.5014    5.4746 H   0  0  0  0  0
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   10.6633    7.6797    4.4829 H   0  0  0  0  0
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    7.7479    8.1052    6.7219 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544769

>  <PubChem CID>
45260783

>  <Formula>
C31H42ClN3O4

>  <Molecular Weight>
556.144000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1CC2(CCN(CC2)C(=O)C(CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <Isomeric SMILES>
CCOC(=O)[C@@H]1CC2(CCN(CC2)C(=O)[C@@H](CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <InChI Std. ID>
InChI=1S/C31H41N3O4.ClH/c1-4-38-28(36)24-21-31(25-15-9-8-14-23(24)25)17-19-34(20-18-31)27(35)26(33-29(37)30(2,3)32)16-10-13-22-11-6-5-7-12-22;/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,37);1H/t24-,26-;/m1./s1

>  <InChI Key>
FPIOYEYSIUPGHM-KIYHWMLUSA-N

