Chemical : (2R,3R)-2,3-Dihydroxybutanedioic acid--N-{(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl}-3-(5-cyano-2-methoxyphenyl)prop-2-enamide (1/1)
Casrn : 918437-40-8 |
MolName : (2R,3R)-2,3-Dihydroxybutanedioic acid--N-{(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl}-3-(5-cyano-2-methoxyphenyl)prop-2-enamide (1/1) |
MolecularFormula : C26H28N3O4Cl.C4H6O6 |
Smiles : COc(cc1)c(C=CC(N[C@@H](CN(CC2)CCC2C(c(cc2)ccc2Cl)=O)CO)=O)cc1C#N.O[C@H]([C@H](C(O)=O)O)C(O)=O |
InChI : InChI=1S/C26H28ClN3O4.C4H6O6/c1-34-24-8-2-18(15-28)14-21(24)5-9-25(32)29-23(17-31)16-30-12-10-20(11-13-30)26(33)19-3-6-22(27)7-4-19;5-1(3(7)8)2(6)4(9)10/h2-9,14,20,23,31H,10-13,16-17H2,1H3,(H,29,32);1-2,5-6H,(H,7,8)(H,9,10)/t23-;1-,2-/m01/s1 |
InChIK : UHGIIHANVZMQKW-XAVZCNJSSA-N |
CanonicalSyTyLFy : 2aa36cff24abede6 |
TotalMolweight : 632.064 |
Molweight : 481.978 |
MonoisotopicMass : 481.176834 |
CLogP : 2.8875 |
CLogS : -5.244 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 376.58 |
Relative PSA : 0.20646 |
PolarSurfaceArea : 102.66 |
Druglikeness : 2.41 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61765 |
Molecula Flexibility : 0.40162 |
Molecular Complexity : 0.78589 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
2 Click to Load Molecule - (2R,3R)-2,3-Dihydroxybutanedioic acid--N-{(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl}-3-(5-cyano-2-methoxyphenyl)prop-2-enamide (1/1)
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