(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<NL>ethyl)-, methyl ester, (aR,2S,5'S)-
CAS Number: 173091-94-6
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
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
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C44H51N3O8
Molecular Weight
749.902
Drug-likeness
-14.744
CAS
173091-94-6
InChI key
DDCHQWDCCSZNBL-ZWZNEORPSA-N
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
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 173091-94-6 |
| Molecule Name | (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<NL>ethyl)-, methyl ester, (aR,2S,5'S)- |
| Molecular Formula | 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, |
| InChI Key | DDCHQWDCCSZNBL-ZWZNEORPSA-N |
| CanonicalSyTyLFy | f960ecc4b3b4954 |
| TotalMolweight | 749.902 |
| Molecular Weight | 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 |
| Drug-likeness | -14.744 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| 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 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |