Chemical : (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-leucine benzylamide
Casrn : 161510-49-2 |
MolName : (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-leucine benzylamide |
MolecularFormula : C44H55N5O6 |
Smiles : CC(C)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/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53) |
InChIK : WZBLEGUFGOUOBE-PLXHNDKISA-N |
CanonicalSyTyLFy : b2d25b7f782e0b1a |
TotalMolweight : 749.95 |
Molweight : 749.95 |
MonoisotopicMass : 749.415235 |
CLogP : 4.5017 |
CLogS : -7.169 |
H Acceptors : 11 |
H Donors : 6 |
TotalSurfaceArea : 602.53 |
Relative PSA : 0.22001 |
PolarSurfaceArea : 157.89 |
Druglikeness : -15.23 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.43636 |
Molecula Flexibility : 0.53038 |
Molecular Complexity : 0.85664 |
Fragments : 1 |
Non HAtoms : 55 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 5 |
Rotatable Bond : 21 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 19 |
Symmetricatoms : 10 |
Amides : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
2 Click to Load Molecule - (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-leucine benzylamide
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