General Information of the Compound
| Compound ID |
CP0471947
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-(2-{5-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-4-hydroxy-2-isopropyl-7-methyl-octanoylamino}-propionylamino)-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid(Ac-Val-Met-Hydroxyethylene-Ala-Glu-Phe-COOH)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H66N6O11S
|
||||||||||||||||||
| Molecular Weight |
851.077
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)C[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H66N6O11S/c1-22(2)19-31(46-39(55)30(17-18-59-9)45-40(56)35(24(5)6)43-26(8)48)33(49)21-28(23(3)4)37(53)42-25(7)36(52)44-29(15-16-34(50)51)38(54)47-32(41(57)58)20-27-13-11-10-12-14-27/h10-14,22-25,28-33,35,49H,15-21H2,1-9H3,(H,42,53)(H,43,48)(H,44,52)(H,45,56)(H,46,55)(H,47,54)(H,50,51)(H,57,58)/t25-,28-,29-,30-,31-,32-,33?,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MTWXTVPPJSYYJK-LESYJUMMSA-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