
 CHEMBL406844

105110  0  0  0  0  0  0  0  0999 V2000
   15.0462   -7.8232    9.0815 C   0  0  0  0  0
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   10.3919   -9.5183   14.5745 H   0  0  0  0  0
   12.0420   -9.6269   12.7556 H   0  0  0  0  0
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 56105  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL406844

>  <PubChem CID>
44280741

>  <Formula>
C43H49N7O6

>  <Molecular Weight>
759.908000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C43H49N7O6/c1-49-37-20-7-6-19-36(37)39(33-15-4-2-5-16-33)47-40(41(49)52)48-42(53)46-34-17-10-14-32(27-34)30-56-43(54)45-23-21-38(51)44-22-12-26-55-35-18-11-13-31(28-35)29-50-24-8-3-9-25-50/h2,4-7,10-11,13-20,27-28,40H,3,8-9,12,21-26,29-30H2,1H3,(H,44,51)(H,45,54)(H2,46,48,53)/t40-/m0/s1

>  <InChI Key>
GBTCDSUSVMDXPF-FAIXQHPJSA-N

