[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate
PubChem CID: 5321123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 84.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H30N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZLMMOOHDUSWNU-RSXGOPAZSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.363 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.66 |
| Compound Name | [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.221 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.766724305882353 |
| Inchi | InChI=1S/C28H30N2O4/c1-21(31)34-20-24(17-22-11-5-2-6-12-22)19-29-28(33)26(18-23-13-7-3-8-14-23)30-27(32)25-15-9-4-10-16-25/h2-16,24,26H,17-20H2,1H3,(H,29,33)(H,30,32)/t24-,26+/m1/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC=CC=C1)CNC(=O)[C@H](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 Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubus Alceifolius (Plant) Rel Props:Source_db:cmaup_ingredients