
 CHEMBL215895

101106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL215895

>  <PubChem CID>
44416060

>  <Formula>
C41H47FN8O4

>  <Molecular Weight>
734.877000

>  <IUPAC Name>
N-[(2R)-1-[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C(CC1=CC2=CC=CC=C2C=C1)N3CCN(C(C3=O)CCCN=C(N)N)C(=O)C(CC4=CC=C(C=C4)F)NC(=O)C5CC6=CC=CC=C6CN5

>  <Isomeric SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N3CCN([C@H](C3=O)CCCN=C(N)N)C(=O)[C@@H](CC4=CC=C(C=C4)F)NC(=O)C5CC6=CC=CC=C6CN5

>  <InChI Std. ID>
InChI=1S/C41H47FN8O4/c1-45-38(52)36(23-27-12-15-28-7-2-3-8-29(28)21-27)50-20-19-49(35(40(50)54)11-6-18-46-41(43)44)39(53)34(22-26-13-16-32(42)17-14-26)48-37(51)33-24-30-9-4-5-10-31(30)25-47-33/h2-5,7-10,12-17,21,33-36,47H,6,11,18-20,22-25H2,1H3,(H,45,52)(H,48,51)(H4,43,44,46)/t33?,34-,35+,36+/m1/s1

>  <InChI Key>
AIVKUJJDLDHLNN-HMVKWVIFSA-N

