Chemical : (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Casrn : 161277-26-5 |
MolName : (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide |
MolecularFormula : C43H53N5O6 |
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)NCc1ccccc1)=O |
InChI : InChI=1S/C43H53N5O6/c1-29(2)36(40(50)45-27-33-21-13-7-14-22-33)47-42(52)38(44-26-32-19-11-6-12-20-32)39(49)35(25-31-17-9-5-10-18-31)46-41(51)37(30(3)4)48-43(53)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,44,49H,25-28H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H, |
InChIK : LGMHHHCIIPHTFW-NREVGYPESA-N |
CanonicalSyTyLFy : 9d42226535e0298c |
TotalMolweight : 735.923 |
Molweight : 735.923 |
MonoisotopicMass : 735.399585 |
CLogP : 4.0473 |
CLogS : -6.899 |
H Acceptors : 11 |
H Donors : 6 |
TotalSurfaceArea : 588.77 |
Relative PSA : 0.22515 |
PolarSurfaceArea : 157.89 |
Druglikeness : -15.676 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.52937 |
Molecular Complexity : 0.85413 |
Fragments : 1 |
Non HAtoms : 54 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 5 |
Rotatable Bond : 20 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 18 |
Symmetricatoms : 10 |
Amides : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|