
 CHEMBL278217

101106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL278217

>  <PubChem CID>
44280266

>  <Formula>
C42H47N7O5

>  <Molecular Weight>
729.882000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

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

>  <InChI Std. ID>
InChI=1S/C42H47N7O5/c1-30-13-10-17-33(25-30)45-42(53)47-40-41(52)49(36-20-7-6-19-35(36)39(46-40)32-15-4-2-5-16-32)29-38(51)44-27-37(50)43-21-12-24-54-34-18-11-14-31(26-34)28-48-22-8-3-9-23-48/h2,4-7,10-11,13-20,25-26,40H,3,8-9,12,21-24,27-29H2,1H3,(H,43,50)(H,44,51)(H2,45,47,53)

>  <InChI Key>
DNEJEXULMUZLAR-UHFFFAOYSA-N

