
 CHEMBL296748

 96102  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL296748

>  <PubChem CID>
11181688

>  <Formula>
C39H43N7O7

>  <Molecular Weight>
721.815000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CNCCC12C=CC(N3N2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)C(=O)NC(CCC6=CC=CC=C6)C(=O)NC(CCC7=CC=CC=C7)C(=O)N

>  <Isomeric SMILES>
C1CNCCC12C=CC(N3N2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)C(=O)N[C@@H](CCC6=CC=CC=C6)C(=O)N[C@@H](CCC7=CC=CC=C7)C(=O)N

>  <InChI Std. ID>
InChI=1S/C39H43N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16-18,23,29-31,41H,11-12,14-15,19-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)/t29-,30-,31?/m0/s1

>  <InChI Key>
DEDGUNPNSQYCMN-XPZBDPFPSA-N

