Encaleret sulfateProduct ingredient for Encaleret
- Name
- Encaleret sulfate
- Drug Entry
- Encaleret
- Accession Number
- DBSALT003413
- Structure
Structure for Encaleret sulfate (DBSALT003413)
- Synonyms
- Encaleret sulfate / Encaleret sulfate hydrate
- External IDs
- JIT-305 / MK-5442 / MK5442
- UNII
- 7CKZ1Y8K70
- CAS Number
- 1214922-52-7
- Weight
- Average: 1144.16
Monoisotopic: 1142.3943732 - Chemical Formula
- C58H70Cl2F2N2O13S
- InChI Key
- NOJBHZIZNPMQRT-CBASKZFISA-N
- InChI
- InChI=1S/2C29H33ClFNO4.H2O4S.H2O/c2*1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20;1-5(2,3)4;/h2*5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35);(H2,1,2,3,4);1H2/t2*19-,22-;;/m11../s1
- IUPAC Name
- bis(2'-[(1R)-1-[(2R)-3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy]ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid) sulfuric acid hydrate
- SMILES
- O.OS(O)(=O)=O.C[C@@H](OC[C@H](O)CNC(C)(C)CC1=CC(F)=C(Cl)C=C1)C1=CC=CC=C1C1=CC(C)=C(C=C1)C(O)=O.C[C@@H](OC[C@H](O)CNC(C)(C)CC1=CC(F)=C(Cl)C=C1)C1=CC=CC=C1C1=CC(C)=C(C=C1)C(O)=O
- External Links
- ChemSpider
- 25991415
- ChEMBL
- CHEMBL2105731
- Predicted Properties
Property Value Source logP 4.07 Chemaxon pKa (Strongest Acidic) 3.94 Chemaxon pKa (Strongest Basic) 9.61 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.79 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 141.61 m3·mol-1 Chemaxon Polarizability 54.77 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon