| CAS Number | 2172819-74-6 |
| Catalog Number | AG01FPOK(AGN-PC-3H5P1J) |
| Chemical Name | VH 032 amide-alkylC4-acid |
| IUPAC Name | 6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid |
| InChI | InChI=1S/C28H38N4O6S/c1-17-24(39-16-30-17)19-11-9-18(10-12-19)14-29-26(37)21-13-20(33)15-32(21)27(38)25(28(2,3)4)31-22(34)7-5-6-8-23(35)36/h9-12,16,20-21,25,33H,5-8,13-15H2,1-4H3,(H,29,37)(H,31,34)(H,35,36)/t20-,21+,25-/m1/s1 |
| InChI Key | DKSZOQIYZOVHOL-TYBLODHISA-N |
| MDL Number | MFCD32693310 |
| Molecular Formula | C28H38N4O6S |
| Molecular Weight | 558.6895 |
| SMILES | C([C@@H](NC(CCCCC(O)=O)=O)[C@](C)(C)C)(=O)N1[C@H](C(NCC2=CC=C(C=C2)C3=C(C)N=CS3)=O)C[C@@H](O)C1 |
| Synonyms | SCHEMBL19786137,
2172819-74-6,
6-(((S)-1-((2S,4R)-4-Hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-6-oxohexanoic acid,
|
| Complexity | 873 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 558.251206g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 558.7g/mol |
| Monoisotopic Mass | 558.251206g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 177Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number