Aurantiamide acetate
PubChem CID: 9832120
Connections displayed (default: 10).
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| Compound Synonyms | 56121-42-7, Aurantiamide acetate, Tifentai, C27H28N2O4, aurantiamide-acetate, CHEMBL473971, MEGxp0_000179, ACon1_001149, O-Acetyl-N-(N'-benzoyl-L-phenylalanyl)-L-phenylalaninol, Sarapeptate, Saropeptate, AKOS032948548, BS-1538, NCGC00169629-01, NCGC00169629-02, BRD-A36949354-001-01-3, 2-(2-benzamido-3-phenylpropanamido)-3-phenylpropyl acetate, Asperglaucide, Asperglucide, Aurantiamide acetate, Lyciumamide, NCGC00169629-02_C27H28N2O4_Benzenepropanamide, N-[2-(acetyloxy)-1-(phenylmethyl)ethyl]-alpha-(benzoylamino)- |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 84.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VZPAURMDJZOGHU-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | Aurantiamide acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.619028563636364 |
| Inchi | InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(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,28,32)(H,29,31) |
| Smiles | CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| Xlogp | 4.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H28N2O4 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arisaema Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Arisaema Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients