
 CHEMBL290122

111116  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL290122

>  <PubChem CID>
44280740

>  <Formula>
C45H53N7O6

>  <Molecular Weight>
787.962000

>  <IUPAC Name>
2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethyl 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>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CCOC(=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)CCOC(=O)NCCCC(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C45H53N7O6/c1-51-39-21-7-6-20-38(39)41(35-16-4-2-5-17-35)49-42(43(51)54)50-44(55)48-36-18-10-14-33(30-36)23-29-58-45(56)47-24-12-22-40(53)46-25-13-28-57-37-19-11-15-34(31-37)32-52-26-8-3-9-27-52/h2,4-7,10-11,14-21,30-31,42H,3,8-9,12-13,22-29,32H2,1H3,(H,46,53)(H,47,56)(H2,48,50,55)/t42-/m0/s1

>  <InChI Key>
UZFBINGRHVFVJI-WBCKFURZSA-N

