
 CHEMBL385000

106110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL385000

>  <PubChem CID>
44415919

>  <Formula>
C42H49FN8O6

>  <Molecular Weight>
780.902000

>  <IUPAC Name>
(2S)-2-acetamido-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]-3-(4-hydroxyphenyl)propanamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)F)C(=O)N3CCN(C(=O)C3CCCN=C(N)N)C(CC4=CC5=CC=CC=C5C=C4)C(=O)NC

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CC=C(C=C2)F)C(=O)N3CCN(C(=O)[C@@H]3CCCN=C(N)N)[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C42H49FN8O6/c1-26(52)48-34(23-28-12-17-33(53)18-13-28)38(54)49-35(24-27-10-15-32(43)16-11-27)40(56)50-20-21-51(41(57)36(50)8-5-19-47-42(44)45)37(39(55)46-2)25-29-9-14-30-6-3-4-7-31(30)22-29/h3-4,6-7,9-18,22,34-37,53H,5,8,19-21,23-25H2,1-2H3,(H,46,55)(H,48,52)(H,49,54)(H4,44,45,47)/t34-,35+,36-,37-/m0/s1

>  <InChI Key>
CBZNNNCTDMTAGU-NBRFXYHLSA-N

