| CAS Number | 1264191-73-2 |
| Catalog Number | AG009CFL |
| Chemical Name | VTP-27999 (Hydrochloride) |
| IUPAC Name | methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;hydrochloride |
| InChI | InChI=1S/C26H41ClN4O5.ClH/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2;/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32);1H/t19-,21-,23+,24+;/m1./s1 |
| InChI Key | XDXSPYSCCJMHRQ-VIEYARBJSA-N |
| MDL Number | MFCD22741503 |
| Molecular Formula | C26H42Cl2N4O5 |
| Molecular Weight | 561.5415 |
| SMILES | N1(CCC[C@@]([H])([C@@]([H])(OCCNC(OC)=O)C2C=CC=C(Cl)C=2)C1)C(=O)NC[C@H](C[C@H]1CCCOC1)NC.Cl |
| Synonyms | VTP-27999 (Hydrochloride),
1264191-73-2,
VTP-27999 Hydrochloride,
SCHEMBL1160813,
DTXSID20735362,
XDXSPYSCCJMHRQ-VIEYARBJSA-N,
CS-0835,
HY-76652,
A14024,
Methyl (2-{(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate--hydrogen chloride (1/1),
methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate HCl salt,
|
| Complexity | 672 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 560.253g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 561.545g/mol |
| Monoisotopic Mass | 560.253g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number