
 CHEMBL30701

117122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL30701

>  <PubChem CID>
44280371

>  <Formula>
C47H57N7O6

>  <Molecular Weight>
816.016000

>  <IUPAC Name>
6-[[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]hexanamide

>  <XlogP>
6.1

>  <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)NCCCCCC(=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)NCCCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

>  <InChI Std. ID>
InChI=1S/C47H57N7O6/c1-34-15-11-18-37(29-34)50-47(58)52-45-46(57)53(2)41-22-7-6-21-40(41)44(51-45)36-17-13-20-39(31-36)60-33-43(56)49-24-8-3-5-23-42(55)48-25-14-28-59-38-19-12-16-35(30-38)32-54-26-9-4-10-27-54/h6-7,11-13,15-22,29-31,45H,3-5,8-10,14,23-28,32-33H2,1-2H3,(H,48,55)(H,49,56)(H2,50,52,58)

>  <InChI Key>
PJFKIFQLCRIBRM-UHFFFAOYSA-N

