| CAS Number | 163847-77-6 |
| Catalog Number | AG00AB9J(AGN-PC-0Q8HJR) |
| Chemical Name | TAPI-1 |
| IUPAC Name | (2R)-N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide |
| InChI | InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17-,21+,22-/m0/s1 |
| InChI Key | AWNBSWDIOCXWJW-WTOYTKOKSA-N |
| MDL Number | MFCD02684280 |
| Molecular Formula | C26H37N5O5 |
| Molecular Weight | 499.6025 |
| SMILES | O=C(N[C@@H](C)C(NCCN)=O)[C@@H](NC([C@H](CC(C)C)CC(NO)=O)=O)CC1=CC2=CC=CC=C2C=C1 |
| Synonyms | N-((2-(hydroxyaminocarbonyl)methyl)-4-methylpentanoyl)-3-(2'-naphthyl)alanylalanine, 2-aminoethylamide,
TAPI (inhibitor),
TAPI-1,
TAPI-1,
163847-77-6,
TAPI 1,
TAPI 1;TAPI1,
SCHEMBL1844794,
ZINC3813502,
AKOS032962857,
CS-3108,
NCGC00485944-01,
HY-16657,
N-[(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-(2-naphthalenyl)--alanyl-L-alaninamide,
AWNBSWDIOCXWJW-WTOYTKOKSA-N,
CID 9827273,
CID10458621,
|
| Complexity | 746 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 499.279g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 499.612g/mol |
| Monoisotopic Mass | 499.279g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 163A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number