Patriscabratine
PubChem CID: 5320433
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| Compound Synonyms | Patriscabratine, (2-acetamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate |
|---|---|
| Topological Polar Surface Area | 84.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-acetamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H28N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBQCFEASTTXIKB-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.192 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.244 |
| Compound Name | Patriscabratine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6190285636363635 |
| Inchi | InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31) |
| Smiles | CC(=O)NC(CC1=CC=CC=C1)COC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all