General Information of the Compound
| Compound ID |
CP0168505
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C38H46F2N4O4
|
||||||||||||||||||
| Molecular Weight |
660.806
|
||||||||||||||||||
| Canonical SMILES |
CCC(C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C1=O)NC(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C38H46F2N4O4/c1-4-24(2)38(43-25(3)45)16-17-44(37(38)48)34(15-14-26-10-6-5-7-11-26)36(47)42-33(20-27-18-30(39)22-31(40)19-27)35(46)32-21-28-12-8-9-13-29(28)23-41-32/h5-13,18-19,22,24,32-35,41,46H,4,14-17,20-21,23H2,1-3H3,(H,42,47)(H,43,45)/t24?,32-,33+,34+,35-,38+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XLKDNRYXYLCLKU-BJHRAMSHSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound