
 CHEMBL31090

107112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL31090

>  <PubChem CID>
44280224

>  <Formula>
C44H51N7O5

>  <Molecular Weight>
757.936000

>  <IUPAC Name>
4-[[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]butanamide

>  <XlogP>
5.4

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

>  <InChI Std. ID>
InChI=1S/C44H51N7O5/c1-32-14-10-18-35(28-32)47-44(55)49-42-43(54)51(38-21-7-6-20-37(38)41(48-42)34-16-4-2-5-17-34)31-40(53)46-23-12-22-39(52)45-24-13-27-56-36-19-11-15-33(29-36)30-50-25-8-3-9-26-50/h2,4-7,10-11,14-21,28-29,42H,3,8-9,12-13,22-27,30-31H2,1H3,(H,45,52)(H,46,53)(H2,47,49,55)

>  <InChI Key>
OSTNHMODDQIWKV-UHFFFAOYSA-N

