
 CHEMBL33698

108113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL33698

>  <PubChem CID>
44281020

>  <Formula>
C44H51N7O6

>  <Molecular Weight>
773.935000

>  <IUPAC Name>
[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)COC(=O)NCCCC(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5)C6=CC=CC=C6

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)COC(=O)NCCCC(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C44H51N7O6/c1-50-38-21-7-6-20-37(38)40(34-16-4-2-5-17-34)48-41(42(50)53)49-43(54)47-35-18-10-15-33(28-35)31-57-44(55)46-23-12-22-39(52)45-24-13-27-56-36-19-11-14-32(29-36)30-51-25-8-3-9-26-51/h2,4-7,10-11,14-21,28-29,41H,3,8-9,12-13,22-27,30-31H2,1H3,(H,45,52)(H,46,55)(H2,47,49,54)/t41-/m0/s1

>  <InChI Key>
YZHTWMSZYMJRIF-RWYGWLOXSA-N

