
 CHEMBL287295

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

>  <Chemical Name>
CHEMBL287295

>  <PubChem CID>
44281004

>  <Formula>
C44H51N7O6

>  <Molecular Weight>
773.935000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC(=O)NCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC(=O)NCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

>  <InChI Std. ID>
InChI=1S/C44H51N7O6/c1-31-13-8-16-34(27-31)47-43(54)49-41-42(53)50(2)38-20-5-4-19-37(38)40(48-41)33-15-10-18-36(29-33)57-44(55)46-22-11-21-39(52)45-23-12-26-56-35-17-9-14-32(28-35)30-51-24-6-3-7-25-51/h4-5,8-10,13-20,27-29,41H,3,6-7,11-12,21-26,30H2,1-2H3,(H,45,52)(H,46,55)(H2,47,49,54)/t41-/m0/s1

>  <InChI Key>
PALXQBXYYREPMI-RWYGWLOXSA-N

