Chemical : (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine tert-butylamide
Casrn : 161510-58-3 |
MolName : (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine tert-butylamide |
MolecularFormula : C40H55N5O6 |
Smiles : CC(C)[C@@H](C(N[C@@H](Cc1ccccc1)[C@H]([C@H](C(N[C@@H](C(C)C)C(NC(C)(C)C)=O)=O)NCc1ccccc1)O)=O)NC(OCc1ccccc1)=O |
InChI : InChI=1S/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/t31-, |
InChIK : SHXKZMZCHBAQLN-ABANCFTRSA-N |
CanonicalSyTyLFy : a8c2ae373224839a |
TotalMolweight : 701.906 |
Molweight : 701.906 |
MonoisotopicMass : 701.415235 |
CLogP : 3.7754 |
CLogS : -6.363 |
H Acceptors : 11 |
H Donors : 6 |
TotalSurfaceArea : 562.44 |
Relative PSA : 0.23569 |
PolarSurfaceArea : 157.89 |
Druglikeness : -15.696 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.55371 |
Molecular Complexity : 0.84897 |
Fragments : 1 |
Non HAtoms : 51 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 5 |
Rotatable Bond : 19 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 21 |
Symmetricatoms : 10 |
Amides : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
2 Click to Load Molecule - (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine tert-butylamide
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