
 CHEMBL33398

112117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL33398

>  <PubChem CID>
44281292

>  <Formula>
C45H52N8O7

>  <Molecular Weight>
816.960000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C45H52N8O7/c1-52-38-20-7-6-19-37(38)41(34-15-4-2-5-16-34)50-42(43(52)56)51-44(57)49-35-17-10-14-33(27-35)31-60-45(58)48-23-22-47-40(55)29-39(54)46-21-12-26-59-36-18-11-13-32(28-36)30-53-24-8-3-9-25-53/h2,4-7,10-11,13-20,27-28,42H,3,8-9,12,21-26,29-31H2,1H3,(H,46,54)(H,47,55)(H,48,58)(H2,49,51,57)/t42-/m0/s1

>  <InChI Key>
PUMYZJXXNPHQSD-WBCKFURZSA-N

