| CAS Number | 1818314-88-3 |
| Catalog Number | AG01FNPO(AGN-PC-3H5NJ2) |
| Chemical Name | BMS-1166 |
| IUPAC Name | (2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid |
| InChI | InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31-/m1/s1 |
| InChI Key | QBXVXKRWOVBUDB-GRKNLSHJSA-N |
| MDL Number | MFCD31746874 |
| Molecular Formula | C36H33ClN2O7 |
| Molecular Weight | 641.1094 |
| SMILES | C(C1=C(OCC2=CC(C#N)=CC=C2)C=C(OCC3=C(C)C(=CC=C3)C=4C=C5C(=CC4)OCCO5)C(Cl)=C1)N6[C@@H](C(O)=O)C[C@@H](O)C6 |
| Synonyms | BMS-1166,
GTPL9608,
CHEMBL4071326,
SCHEMBL17161416,
compound 2c [PMID: 28613862],
HY-102011,
CS-0022454,
Example 1166 [WO2015160641A2],
BMS-1166 (Synonyms: PD-1/PD-L1-IN1),
(2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid,
1818314-88-3,
|
| Complexity | 1060 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 640.198g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 641.117g/mol |
| Monoisotopic Mass | 640.198g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 122A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number