| CAS Number | 181769-57-3 |
| Catalog Number | AG00AB94 |
| Chemical Name | Benzyl (1-((1,2-dioxo-1-((pyridin-2-ylmethyl)amino)hexan-3-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamate |
| IUPAC Name | benzyl N-[1-[[1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate |
| InChI | InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34) |
| InChI Key | PLVWMBFPIAQRHK-UHFFFAOYSA-N |
| MDL Number | MFCD06411395 |
| Molecular Formula | C26H34N4O5 |
| Molecular Weight | 482.5720 |
| SMILES | CCCC(C(=O)C(=O)NCc1ccccn1)NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C |
| Synonyms | Calpain Inhibitor XII,
CHEMBL132586,
Z-L-Nva-CONH-CH2-2-Py,
181769-57-3,
CTK8F8431,
BDBM50053822,
IN1504,
MFCD06411395,
{3-Methyl-1-[1-(pyridin-2-ylmethyl)-aminooxalyl]-butylcarbamoyl}-butyl)-carbamic acid benzyl ester,
benzyl 1-(1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate,
|
| Complexity | 693 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 482.253g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 482.581g/mol |
| Monoisotopic Mass | 482.253g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 127A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number