Chemical : N-(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-3-methylpentylidene}amino)-3-methylpentylidene]amino}-3-phenylpropylidene)tyrosine
Casrn : 100007-40-7 |
MolName : N-(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-3-methylpentylidene}amino)-3-methylpentylidene]amino}-3-phenylpropylidene)tyrosine |
MolecularFormula : C31H42N4O7 |
Smiles : CCC(C)[C@@H](C(O)=N[C@@H](C(C)CC)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc(cc1)ccc1O)C(O)=O)N=CO |
InChI : InChI=1S/C31H42N4O7/c1-5-19(3)26(32-18-36)29(39)35-27(20(4)6-2)30(40)33-24(16-21-10-8-7-9-11-21)28(38)34-25(31(41)42)17-22-12-14-23(37)15-13-22/h7-15,18-20,24-27,37H,5-6,16-17H2,1-4H3,(H,32,36)(H,33,40)(H,34,38)(H,35,39)(H,41,42)/t19?,20?,24-,25-,26-,27-/ |
InChIK : JLTSZENYPMLEDA-HERDVTPGSA-N |
CanonicalSyTyLFy : f58543f80bf4b5e8 |
TotalMolweight : 582.695 |
Molweight : 582.695 |
MonoisotopicMass : 582.305351 |
CLogP : 2.5852 |
CLogS : -4.838 |
H Acceptors : 11 |
H Donors : 6 |
TotalSurfaceArea : 461.62 |
Relative PSA : 0.29825 |
PolarSurfaceArea : 187.89 |
Druglikeness : -0.42167 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45238 |
Molecula Flexibility : 0.47984 |
Molecular Complexity : 0.82801 |
Fragments : 1 |
Non HAtoms : 42 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 6 |
Rotatable Bond : 16 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 20 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
2 Click to Load Molecule - N-(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-3-methylpentylidene}amino)-3-methylpentylidene]amino}-3-phenylpropylidene)tyrosine
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