Chemical : (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-tryptophanyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Casrn : 161510-47-0 |
MolName : (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-tryptophanyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide |
MolecularFormula : C49H54N6O6 |
Smiles : CC(C)[C@@H](C(NCc1ccccc1)=O)NC([C@@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](Cc1c[nH]c2c1cccc2)NC(OCc1ccccc1)=O)=O)O)NCc1ccccc1)=O |
InChI : InChI=1S/C49H54N6O6/c1-33(2)43(47(58)52-30-36-21-11-5-12-22-36)55-48(59)44(51-29-35-19-9-4-10-20-35)45(56)41(27-34-17-7-3-8-18-34)53-46(57)42(28-38-31-50-40-26-16-15-25-39(38)40)54-49(60)61-32-37-23-13-6-14-24-37/h3-26,31,33,41-45,50-51,56H,27-30,32H2,1-2 |
InChIK : VKHXZIVZQNBARO-LMXAYPQSSA-N |
CanonicalSyTyLFy : 19def7f0795219d7 |
TotalMolweight : 823.004 |
Molweight : 823.004 |
MonoisotopicMass : 822.410484 |
CLogP : 4.8559 |
CLogS : -8.129 |
H Acceptors : 12 |
H Donors : 7 |
TotalSurfaceArea : 649.44 |
Relative PSA : 0.22566 |
PolarSurfaceArea : 173.68 |
Druglikeness : -9.5087 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.39344 |
Molecula Flexibility : 0.48191 |
Molecular Complexity : 0.90297 |
Fragments : 1 |
Non HAtoms : 61 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 5 |
Rotatable Bond : 21 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 6 |
Aromatic Atoms : 33 |
Sp3Atoms : 16 |
Symmetricatoms : 9 |
Amides : 4 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
2 Click to Load Molecule - (2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)-L-tryptophanyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
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