
 CHEMBL293580

118123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL293580

>  <PubChem CID>
44297535

>  <Formula>
C46H58N8O6

>  <Molecular Weight>
819.020000

>  <IUPAC Name>
(2S)-2-[1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)N3CCC4(C3=O)CCCN4C(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)NC(=O)CCCN

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)N3CCC4(C3=O)CCCN4C(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)CCCN

>  <InChI Std. ID>
InChI=1S/C46H58N8O6/c1-30(2)25-39(43(58)51-36(41(48)56)28-33-29-49-35-18-10-9-17-34(33)35)53-24-21-46(45(53)60)20-12-23-54(46)44(59)38(27-32-15-7-4-8-16-32)52-42(57)37(50-40(55)19-11-22-47)26-31-13-5-3-6-14-31/h3-10,13-18,29-30,36-39,49H,11-12,19-28,47H2,1-2H3,(H2,48,56)(H,50,55)(H,51,58)(H,52,57)/t36?,37-,38-,39-,46?/m0/s1

>  <InChI Key>
GHROELPDJQNMIT-MBWYVPBVSA-N

