Chemical : (2R,3R,4S)-N-(2-(Phenylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Casrn : 161510-37-8 |
MolName : (2R,3R,4S)-N-(2-(Phenylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide |
MolecularFormula : C42H51N5O6 |
Smiles : CC(C)[C@@H](C(NCc1ccccc1)=O)NC([C@@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(OCc1ccccc1)=O)=O)O)Nc1ccccc1)=O |
InChI : InChI=1S/C42H51N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-24,28-29,34-38,44,48H,25-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47, |
InChIK : GMQZRGYLNOBSEZ-LOFFRUMASA-N |
CanonicalSyTyLFy : 6965c50db6ec1579 |
TotalMolweight : 721.896 |
Molweight : 721.896 |
MonoisotopicMass : 721.383935 |
CLogP : 4.3379 |
CLogS : -7.083 |
H Acceptors : 11 |
H Donors : 6 |
TotalSurfaceArea : 575.01 |
Relative PSA : 0.23054 |
PolarSurfaceArea : 157.89 |
Druglikeness : -15.676 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45283 |
Molecula Flexibility : 0.51818 |
Molecular Complexity : 0.85699 |
Fragments : 1 |
Non HAtoms : 53 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 5 |
Rotatable Bond : 19 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 16 |
Symmetricatoms : 10 |
Amides : 4 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
2 Click to Load Molecule - (2R,3R,4S)-N-(2-(Phenylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
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