| CAS Number | 168161-71-5 |
| Catalog Number | AG01EOMZ(AGN-PC-0Q97MZ) |
| Chemical Name | (Rac)-Sograzepide |
| IUPAC Name | 1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea |
| InChI | InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37) |
| InChI Key | YDZYKNJZCVIKPP-UHFFFAOYSA-N |
| MDL Number | MFCD31544444 |
| Molecular Formula | C28H30N6O3 |
| Molecular Weight | 498.5762 |
| SMILES | N(C1N=C(C2=NC=CC=C2)C2=CC=CC=C2N(CC(=O)C(C)(C)C)C1=O)C(NC1=CC=CC(NC)=C1)=O |
| Synonyms | CCK-B Receptor Antagonist 1,
SCHEMBL1574251,
HY-U00360,
CS-7412,
L001509,
168161-71-5,
Sograzepide,
155488-25-8,
|
| Complexity | 869 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 498.238g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 498.587g/mol |
| Monoisotopic Mass | 498.238g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number