| CAS Number | 187034-31-7 |
| Catalog Number | AG00ABA1(AGN-PC-0QG5MM) |
| Chemical Name | N1-((S)-1-(((S)-1-((2-Aminoethyl)amino)-1-oxopropan-2-yl)amino)-3,3-dimethyl-1-oxobutan-2-yl)-N4-hydroxy-2-isobutylsuccinamide |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide |
| InChI | InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13?,15+/m0/s1 |
| InChI Key | LMIQCBIEAHJAMZ-RMTCENKZSA-N |
| MDL Number | MFCD22581509 |
| Molecular Formula | C19H37N5O5 |
| Molecular Weight | 415.5276 |
| SMILES | NCCNC([C@H](C)NC([C@H](C(C)(C)C)NC(C(CC(=O)NO)CC(C)C)=O)=O)=O |
| Synonyms | TAPI-2,
TAPI-2,
TNF-alpha Protease Inhibitor-2,
187034-31-7,
N-(R)-[2-(Hydroxyaminocarbonyl)methyl]-4-methylpentanoyl-L-t-butyl-alanyl-L-alanine, 2-aminoethyl Amide,
SCHEMBL13253255,
CTK8G3304,
EX-A1667,
AKOS032945016,
TAPI-2 (TNF Protease Inhibitor 2),
CS-6143,
HY-100211,
J-012026,
N-[2-[2-(Hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide Acetic Acid,
CID10093303,
C099410,
INN,
N-{2-[2-(Hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L- valyl-N-(2-aminoethyl)-L-alaninamide,
|
| Complexity | 574 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 415.279g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 415.535g/mol |
| Monoisotopic Mass | 415.279g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 163A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number