General Information of the Compound
| Compound ID |
CP0353831
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-N-[(2S,3S)-4-[(4R)-4-[(2,6-dimethylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(7-methoxy-1-benzofuran-2-carbonyl)amino]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C39H45N5O8S
|
||||||||||||||||||
| Molecular Weight |
743.883
|
||||||||||||||||||
| Canonical SMILES |
COc1cccc2cc(oc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1c(C)cccc1C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H45N5O8S/c1-22-11-9-12-23(2)26(22)20-41-37(49)34-39(3,4)53-21-44(34)38(50)32(46)27(17-24-13-7-6-8-14-24)42-35(47)28(19-31(40)45)43-36(48)30-18-25-15-10-16-29(51-5)33(25)52-30/h6-16,18,27-28,32,34,46H,17,19-21H2,1-5H3,(H2,40,45)(H,41,49)(H,42,47)(H,43,48)/t27-,28-,32-,34+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KVLPDRWZBOBBET-NRVOBXBZSA-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