
 CHEMBL284975

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

>  <Chemical Name>
CHEMBL284975

>  <PubChem CID>
44281078

>  <Formula>
C44H51N7O6

>  <Molecular Weight>
773.935000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Key>
MYCAJPNVOBAEJS-RWYGWLOXSA-N

