| CAS Number | 1252679-52-9 |
| Catalog Number | AG01EOJB(AGN-PC-0WNOWS) |
| Chemical Name | ITX5061 |
| IUPAC Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide;hydrochloride |
| InChI | InChI=1S/C30H37N3O7S.ClH/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33;/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35);1H |
| InChI Key | ICIJBYYMEBOTQP-UHFFFAOYSA-N |
| MDL Number | MFCD30532738 |
| Molecular Formula | C30H38ClN3O7S |
| Molecular Weight | 620.1566 |
| SMILES | Cl.C(C)(C)(C)C=1C=C(C(=C(C1)NC(C(=O)C1=CC=C(C2=CC=CC=C12)OCCN1CCOCC1)=O)OC)NS(=O)(=O)C |
| UNII | J4RA8K2Q2A |
| Synonyms | ITX-5061,
ITX5061,
ITX5061,
UNII-J4RA8K2Q2A,
J4RA8K2Q2A,
ITX-5061,
1252679-52-9,
ITX 5061,
CHEMBL3402567,
HY-19900,
CS-0016951,
1-Naphthaleneacetamide, N-(5-(1,1-dimethylethyl)-2-methoxy-3- ((methylsulfonyl)amino)phenyl)-4-(2-(4-morpholinyl)ethoxy)-alpha-oxo-, hydrochloride (1:1),
D0TX5P,
|
| Complexity | 989 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 619.212g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 620.158g/mol |
| Monoisotopic Mass | 619.212g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 132A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number