Chemical : (2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((((S)-phenyllactoyl))tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide
Casrn : 161389-25-9 |
MolName : (2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((((S)-phenyllactoyl))tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide |
MolecularFormula : C47H59N7O7 |
Smiles : CC(C)[C@@H](C(NCc1nc(cccc2)c2[nH]1)=O)NC([C@@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)(C)C)NC([C@](C)(c1ccccc1)O)=O)=O)O)NCc(cc1)ccc1OC)=O |
InChI : InChI=1S/C47H59N7O7/c1-29(2)38(42(56)49-28-37-50-34-20-14-15-21-35(34)51-37)53-43(57)39(48-27-31-22-24-33(61-7)25-23-31)40(55)36(26-30-16-10-8-11-17-30)52-44(58)41(46(3,4)5)54-45(59)47(6,60)32-18-12-9-13-19-32/h8-25,29,36,38-41,48,55,60H,26-28H2,1-7H3,(H, |
InChIK : GSXZOVDJUCOJAW-JZPLEXDRSA-N |
CanonicalSyTyLFy : 5a248c2dec20bac8 |
TotalMolweight : 834.027 |
Molweight : 834.027 |
MonoisotopicMass : 833.447598 |
CLogP : 3.3692 |
CLogS : -5.952 |
H Acceptors : 14 |
H Donors : 8 |
TotalSurfaceArea : 649.39 |
Relative PSA : 0.26274 |
PolarSurfaceArea : 206.8 |
Druglikeness : -4.5471 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.39344 |
Molecula Flexibility : 0.49461 |
Molecular Complexity : 0.90702 |
Fragments : 1 |
Non HAtoms : 61 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
StereoCenters : 6 |
Rotatable Bond : 20 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 27 |
Sp3Atoms : 22 |
Symmetricatoms : 9 |
Amides : 4 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
2 Click to Load Molecule - (2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((((S)-phenyllactoyl))tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamide
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