| CAS Number | 163958-73-4 |
| Catalog Number | AG01ENJA(AGN-PC-0Q8IOY) |
| Chemical Name | TAPI-0 |
| IUPAC Name | (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide |
| InChI | InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t15-,19+,20-/m0/s1 |
| InChI Key | CRCPLBFLOSEABN-BEVDRBHNSA-N |
| MDL Number | MFCD30179737 |
| Molecular Formula | C24H32N4O5 |
| Molecular Weight | 456.5347 |
| SMILES | ONC(=O)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CC1C=CC2C=CC=CC=2C=1)CC(C)C |
| Synonyms | KD-IX 73-4,
KD-IX-73-4,
N-(2-((hydroxyaminocarbonyl)methyl)-4-methylpentanoyl)-3-(2'-naphthyl)-alanyl-alanine amide,
163958-73-4,
N-[(2R)-2-[2-(Hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-(2-naphthalenyl)-L-alanyl-L-alaninamide,
N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-3-Naphthalen-2-Yl-L-Alanyl-L-Alaninamide,
NHX,
TAPI 0,
TNF-? processing inhibitor-0,
SCHEMBL1847906,
KD-IX-73-4,
ZINC3786507,
AKOS032962849,
TAPI,
CID9955704,
|
| Complexity | 698 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 456.237g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 456.543g/mol |
| Monoisotopic Mass | 456.237g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 151A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number