
 CHEMBL558422

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL558422

>  <PubChem CID>
45264570

>  <Formula>
C30H37ClN4O4

>  <Molecular Weight>
553.100000

>  <IUPAC Name>
2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)CC(C5=CC=CC=C45)CC(=O)O)N.Cl

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)C[C@H](C5=CC=CC=C45)CC(=O)O)N.Cl

>  <InChI Std. ID>
InChI=1S/C30H36N4O4.ClH/c1-29(2,31)28(38)33-25(15-20-18-32-24-10-6-4-8-22(20)24)27(37)34-13-11-30(12-14-34)17-19(16-26(35)36)21-7-3-5-9-23(21)30;/h3-10,18-19,25,32H,11-17,31H2,1-2H3,(H,33,38)(H,35,36);1H/t19-,25-;/m1./s1

>  <InChI Key>
MKJFSWRRTHLKFO-HOUTYYGFSA-N

