| CAS Number | 1020412-97-8 |
| Catalog Number | AG0006FU(AGN-PC-0WAGLF) |
| Chemical Name | (S)-5-(4-(((2-((1-Cyclohexylethyl)amino)-2-oxoethyl)((p-tolyloxy)carbonyl)amino)methyl)phenyl)nicotinic acid |
| IUPAC Name | 5-[4-[[[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]-(4-methylphenoxy)carbonylamino]methyl]phenyl]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C31H35N3O5/c1-21-8-14-28(15-9-21)39-31(38)34(20-29(35)33-22(2)24-6-4-3-5-7-24)19-23-10-12-25(13-11-23)26-16-27(30(36)37)18-32-17-26/h8-18,22,24H,3-7,19-20H2,1-2H3,(H,33,35)(H,36,37)/t22-/m0/s1 |
| InChI Key | GHHDFOFSMBLLDX-QFIPXVFZSA-N |
| MDL Number | MFCD00216556 |
| Molecular Formula | C31H35N3O5 |
| Molecular Weight | 529.6267 |
| SMILES | CC1=CC=C(C=C1)OC(N(CC(N[C@H](C2CCCCC2)C)=O)CC3=CC=C(C=C3)C4=CC(C(O)=O)=CN=C4)=O |
| Synonyms | (S)-5-(4-(((2-((1-Cyclohexylethyl)amino)-2-oxoethyl)((p-tolyloxy)carbonyl)amino)methyl)phenyl)nicotinic acid,
1020412-97-8,
SCHEMBL17835455,
MFCD28138125,
AKOS030528290,
ZINC299754531,
3-Pyridinecarboxylic acid, 5-[4-[[[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl][(4-methylphenoxy)carbonyl]amino]methyl]phenyl]-,
Tie-2 Inhibitor 7,
|
| Complexity | 800 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 529.258g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 529.637g/mol |
| Monoisotopic Mass | 529.258g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.8 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number