
 CHEMBL286475

104109  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL286475

>  <PubChem CID>
44280225

>  <Formula>
C43H49N7O5

>  <Molecular Weight>
743.909000

>  <IUPAC Name>
3-[[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]propanamide

>  <XlogP>
5.1

>  <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)NCCC(=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)NCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6

>  <InChI Std. ID>
InChI=1S/C43H49N7O5/c1-31-13-10-17-34(27-31)46-43(54)48-41-42(53)50(37-20-7-6-19-36(37)40(47-41)33-15-4-2-5-16-33)30-39(52)45-23-21-38(51)44-22-12-26-55-35-18-11-14-32(28-35)29-49-24-8-3-9-25-49/h2,4-7,10-11,13-20,27-28,41H,3,8-9,12,21-26,29-30H2,1H3,(H,44,51)(H,45,52)(H2,46,48,54)

>  <InChI Key>
OXSCWQUFMCTAJL-UHFFFAOYSA-N

