
 CHEMBL33412

122128  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL33412

>  <PubChem CID>
44281205

>  <Formula>
C48H59N9O6

>  <Molecular Weight>
858.057000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)COC(=O)NCCN4CCN(CC4)C(=O)CNCCCOC5=CC=CC(=C5)CN6CCCCC6)C7=CC=CC=C7

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)COC(=O)NCCN4CCN(CC4)C(=O)CNCCCOC5=CC=CC(=C5)CN6CCCCC6)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C48H59N9O6/c1-54-42-20-7-6-19-41(42)44(38-15-4-2-5-16-38)52-45(46(54)59)53-47(60)51-39-17-10-14-37(31-39)35-63-48(61)50-22-25-55-26-28-57(29-27-55)43(58)33-49-21-12-30-62-40-18-11-13-36(32-40)34-56-23-8-3-9-24-56/h2,4-7,10-11,13-20,31-32,45,49H,3,8-9,12,21-30,33-35H2,1H3,(H,50,61)(H2,51,53,60)/t45-/m0/s1

>  <InChI Key>
MCNFWRDFEGILPS-GWHBCOKCSA-N

