| CAS Number | 429676-93-7 |
| Catalog Number | AG00C5QA(AGN-PC-0MU82U) |
| Chemical Name | Cathepsin G Inhibitor I |
| IUPAC Name | [2-[3-[(1-benzoylpiperidin-4-yl)-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid |
| InChI | InChI=1S/C36H33N2O6P/c1-37(28-18-20-38(21-19-28)35(40)25-11-3-2-4-12-25)36(41)32-23-27-14-6-5-13-26(27)22-31(32)33(39)34(45(42,43)44)30-17-9-15-24-10-7-8-16-29(24)30/h2-17,22-23,28,34H,18-21H2,1H3,(H2,42,43,44) |
| InChI Key | GNOZQRKYZJSIPZ-UHFFFAOYSA-N |
| MDL Number | MFCD28137715 |
| Molecular Formula | C36H33N2O6P |
| Molecular Weight | 620.6308 |
| SMILES | O=C(N(C1CCN(C(C2=CC=CC=C2)=O)CC1)C)C3=CC4=CC=CC=C4C=C3C(C(C5=CC=CC6=C5C=CC=C6)P(O)(O)=O)=O |
| Synonyms | Cathepsin G Inhibitor I,
429676-93-7,
CHEMBL164694,
SCHEMBL1613660,
DTXSID80431393,
BDBM50139754,
MFCD06412001,
(2-{3-[(1-Benzoyl-piperidin-4-yl)-methyl-carbamoyl]-naphthalen-2-yl}-1-naphthalen-1-yl-2-oxo-ethyl)-phosphonic acid,
[1-(1-Naphthyl)-2-[3-[methyl(1-benzoyl-4-piperidinyl)carbamoyl]-2-naphthyl]-2-oxoethyl]phosphonic acid,
CID9830518,
CID 9830518,
A8174,
|
| Complexity | 1110 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 620.208g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 620.642g/mol |
| Monoisotopic Mass | 620.208g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number