
 CHEMBL33743

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

>  <Chemical Name>
CHEMBL33743

>  <PubChem CID>
44281005

>  <Formula>
C45H53N7O6

>  <Molecular Weight>
787.962000

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

>  <XlogP>
5.8

>  <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)CCOC(=O)NCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CCOC(=O)NCCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

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

