Chemical : (2S)-4-[(4-{[1-(4,4-Dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}phenyl)methoxy]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoic acid (non-preferred name)
Casrn : 269066-08-2 |
MolName : (2S)-4-[(4-{[1-(4,4-Dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}phenyl)methoxy]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoic acid (non-preferred name) |
MolecularFormula : C39H42N2O8 |
Smiles : CC(C)CC(Nc1ccc(COC(C[C@@H](C(O)=O)NC(OCC2c(cccc3)c3-c3c2cccc3)=O)=O)cc1)=C(C(CC(C)(C)C1)=O)C1=O |
InChI : InChI=1S/C39H42N2O8/c1-23(2)17-31(36-33(42)19-39(3,4)20-34(36)43)40-25-15-13-24(14-16-25)21-48-35(44)18-32(37(45)46)41-38(47)49-22-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30/h5-16,23,30,32,40H,17-22H2,1-4H3,(H,41,47)(H,45,46)/t32-/m0/s1 |
InChIK : FLMMHDDOOIGEPG-YTTGMZPUSA-N |
CanonicalSyTyLFy : ea975a02022961f5 |
TotalMolweight : 666.768 |
Molweight : 666.768 |
MonoisotopicMass : 666.294118 |
CLogP : 5.9583 |
CLogS : -8.17 |
H Acceptors : 10 |
H Donors : 3 |
TotalSurfaceArea : 506.23 |
Relative PSA : 0.23946 |
PolarSurfaceArea : 148.1 |
Druglikeness : -36.934 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : twice activated DB |
Shape Index : 0.5102 |
Molecula Flexibility : 0.47574 |
Molecular Complexity : 0.90064 |
Fragments : 1 |
Non HAtoms : 49 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 14 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 17 |
Symmetricatoms : 13 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
2 Click to Load Molecule - (2S)-4-[(4-{[1-(4,4-Dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino}phenyl)methoxy]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoic acid (non-preferred name)
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