Chemical : (2R,3R,4S)-N-(2-(4-Chlorobenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide
Casrn : 161186-49-8 |
MolName : (2R,3R,4S)-N-(2-(4-Chlorobenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide |
MolecularFormula : C44H52N7O6Cl |
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)NC(OCc1ccccc1)=O)=O)O)NCc(cc1)ccc1Cl)=O |
InChI : InChI=1S/C44H52ClN7O6/c1-27(2)37(41(54)47-25-36-48-33-17-11-12-18-34(33)49-36)51-43(56)39(46-24-30-19-21-32(45)22-20-30)40(53)35(23-29-13-7-5-8-14-29)50-42(55)38(28(3)4)52-44(57)58-26-31-15-9-6-10-16-31/h5-22,27-28,35,37-40,46,53H,23-26H2,1-4H3,(H,47,54)( |
InChIK : MJVSIMVXDIEJOG-BMYMHALSSA-N |
CanonicalSyTyLFy : 433f7fcb672a9e16 |
TotalMolweight : 810.393 |
Molweight : 810.393 |
MonoisotopicMass : 809.36676 |
CLogP : 4.1424 |
CLogS : -7.13 |
H Acceptors : 13 |
H Donors : 7 |
TotalSurfaceArea : 627.12 |
Relative PSA : 0.25118 |
PolarSurfaceArea : 186.57 |
Druglikeness : -15.378 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.43103 |
Molecula Flexibility : 0.51053 |
Molecular Complexity : 0.89285 |
Fragments : 1 |
Non HAtoms : 58 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
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 |
|---|---|---|---|---|---|---|
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
2 Click to Load Molecule - (2R,3R,4S)-N-(2-(4-Chlorobenzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine(2-benzimidazolyl)methylamide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|