
 CHEMBL285719

125131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL285719

>  <PubChem CID>
44281204

>  <Formula>
C49H61N9O6

>  <Molecular Weight>
872.084000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)COC(=O)NCCCN4CCN(CC4)C(=O)CNCCCOC5=CC=CC(=C5)CN6CCCCC6)C7=CC=CC=C7

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)COC(=O)NCCCN4CCN(CC4)C(=O)CNCCCOC5=CC=CC(=C5)CN6CCCCC6)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C49H61N9O6/c1-55-43-21-7-6-20-42(43)45(39-16-4-2-5-17-39)53-46(47(55)60)54-48(61)52-40-18-10-15-38(32-40)36-64-49(62)51-23-12-26-56-27-29-58(30-28-56)44(59)34-50-22-13-31-63-41-19-11-14-37(33-41)35-57-24-8-3-9-25-57/h2,4-7,10-11,14-21,32-33,46,50H,3,8-9,12-13,22-31,34-36H2,1H3,(H,51,62)(H2,52,54,61)/t46-/m0/s1

>  <InChI Key>
UDDWANBKNNHWRB-DXQCBLCSSA-N

