Chemical : (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((2-benzimidazolyl)propanoyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Casrn : 161186-50-1 |
MolName : (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((2-benzimidazolyl)propanoyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide |
MolecularFormula : C45H55N7O5 |
Smiles : CC(C)[C@@H](C(NCc1ccccc1)=O)NC([C@@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(CCc1nc(cccc2)c2[nH]1)=O)=O)O)NCc1ccccc1)=O |
InChI : InChI=1S/C45H55N7O5/c1-29(2)39(43(55)47-28-33-20-12-7-13-21-33)52-45(57)41(46-27-32-18-10-6-11-19-32)42(54)36(26-31-16-8-5-9-17-31)50-44(56)40(30(3)4)51-38(53)25-24-37-48-34-22-14-15-23-35(34)49-37/h5-23,29-30,36,39-42,46,54H,24-28H2,1-4H3,(H,47,55)(H,48, |
InChIK : BLVVJSRDNWIWLI-NSVHCVEYSA-N |
CanonicalSyTyLFy : 70b4a23afb878457 |
TotalMolweight : 773.976 |
Molweight : 773.976 |
MonoisotopicMass : 773.426468 |
CLogP : 3.8114 |
CLogS : -6.161 |
H Acceptors : 12 |
H Donors : 7 |
TotalSurfaceArea : 615.46 |
Relative PSA : 0.23969 |
PolarSurfaceArea : 177.34 |
Druglikeness : 3.2044 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4386 |
Molecula Flexibility : 0.51929 |
Molecular Complexity : 0.8855 |
Fragments : 1 |
Non HAtoms : 57 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 5 |
Rotatable Bond : 20 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 27 |
Sp3Atoms : 18 |
Symmetricatoms : 8 |
Amides : 4 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
2 Click to Load Molecule - (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((2-benzimidazolyl)propanoyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
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