
 CHEMBL282645

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

>  <Chemical Name>
CHEMBL282645

>  <PubChem CID>
44280372

>  <Formula>
C45H53N7O6

>  <Molecular Weight>
787.962000

>  <IUPAC Name>
4-[[2-[3-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenoxy]acetyl]amino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]butanamide

>  <XlogP>
5.4

>  <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)OCC(=O)NCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

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

>  <InChI Std. ID>
InChI=1S/C45H53N7O6/c1-32-13-8-16-35(27-32)48-45(56)50-43-44(55)51(2)39-20-5-4-19-38(39)42(49-43)34-15-10-18-37(29-34)58-31-41(54)47-22-11-21-40(53)46-23-12-26-57-36-17-9-14-33(28-36)30-52-24-6-3-7-25-52/h4-5,8-10,13-20,27-29,43H,3,6-7,11-12,21-26,30-31H2,1-2H3,(H,46,53)(H,47,54)(H2,48,50,56)

>  <InChI Key>
BUPULZSGJRTAJI-UHFFFAOYSA-N

