Chemical : (2,3'-Bi-1H-pyrrole)-4-acetic acid, 2,3,4',5'-tetrahydro-5'-((2S,3S)-2-hydroxy-4-phenyl-3-(((((3S)-tetrahydro-3-furanyl)oxy)carbonyl)amino)butyl)-2-(2-methylpropyl)-3,4'-dioxo-alphalpha,5'-bis(phenylm
Casrn : 173091-94-6 |
MolName : (2,3'-Bi-1H-pyrrole)-4-acetic acid, 2,3,4',5'-tetrahydro-5'-((2S,3S)-2-hydroxy-4-phenyl-3-(((((3S)-tetrahydro-3-furanyl)oxy)carbonyl)amino)butyl)-2-(2-methylpropyl)-3,4'-dioxo-alphalpha,5'-bis(phenylm |
MolecularFormula : C44H51N3O8 |
Smiles : CC(C)C[C@@]1(C2=CN[C@](C[C@@H]([C@H](Cc3ccccc3)NC(O[C@@H]3COCC3)=O)O)(Cc3ccccc3)C2=O)NC=C([C@@H](Cc2ccccc2)C(OC)=O)C1=O |
InChI : InChI=1S/C44H51N3O8/c1-29(2)23-44(39(49)35(26-46-44)34(41(51)53-3)21-30-13-7-4-8-14-30)36-27-45-43(40(36)50,24-32-17-11-6-12-18-32)25-38(48)37(22-31-15-9-5-10-16-31)47-42(52)55-33-19-20-54-28-33/h4-18,26-27,29,33-34,37-38,45-46,48H,19-25,28H2,1-3H3,(H,47, |
InChIK : DDCHQWDCCSZNBL-ZWZNEORPSA-N |
CanonicalSyTyLFy : f960ecc4b3b4954 |
TotalMolweight : 749.902 |
Molweight : 749.902 |
MonoisotopicMass : 749.367617 |
CLogP : 4.8618 |
CLogS : -6.854 |
H Acceptors : 11 |
H Donors : 4 |
TotalSurfaceArea : 573.61 |
Relative PSA : 0.22601 |
PolarSurfaceArea : 152.29 |
Druglikeness : -14.744 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38182 |
Molecula Flexibility : 0.47903 |
Molecular Complexity : 1.0079 |
Fragments : 1 |
Non HAtoms : 55 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 6 |
Rotatable Bond : 18 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 22 |
Symmetricatoms : 7 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
2 Click to Load Molecule - (2,3'-Bi-1H-pyrrole)-4-acetic acid, 2,3,4',5'-tetrahydro-5'-((2S,3S)-2-hydroxy-4-phenyl-3-(((((3S)-tetrahydro-3-furanyl)oxy)carbonyl)amino)butyl)-2-(2-methylpropyl)-3,4'-dioxo-alphalpha,5'-bis(phenylm
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