Auranomide B
PubChem CID: 139587499
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| Compound Synonyms | Auranomide B, methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate, methyl 2-(2-((2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl)-4-oxoquinazolin-3-yl)benzoate, Methyl 2-(2-((2S)-5-iminopyrrolidin-2-yl)-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid, Methyl 2-{2-[(2S)-5-iminopyrrolidin-2-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}benzoic acid, CHEBI:219281 |
|---|---|
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H18N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRDOREWIUUVFFE-HNNXBMFYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.934 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.215 |
| Compound Name | Auranomide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.138 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.182830318518518 |
| Inchi | InChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1 |
| Smiles | COC(=O)C1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)[C@@H]4CCC(=N4)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients