2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester
PubChem CID: 12961683
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| Compound Synonyms | Preterramide C, 81469-77-4, 2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester, methyl 3,4,5-trimethoxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate, Methyl 3,4,5-trimethoxy-2-(2-(nicotinamido)benzamido)benzoate, 3,4,5-trimethoxy-2-[[2-[(3-pyridinylcarbonyl)amino]benzoyl]amino]-benzoic acid, methyl ester, Preterremide C, CHEBI:201865, HY-N10261, AKOS040755238, CS-0371834 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,4,5-trimethoxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H23N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXZREYMSIRCHNS-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.935 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.113 |
| Compound Name | 2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.154 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 465.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.634129105882354 |
| Inchi | InChI=1S/C24H23N3O7/c1-31-18-12-16(24(30)34-4)19(21(33-3)20(18)32-2)27-23(29)15-9-5-6-10-17(15)26-22(28)14-8-7-11-25-13-14/h5-13H,1-4H3,(H,26,28)(H,27,29) |
| Smiles | COC1=C(C(=C(C(=C1)C(=O)OC)NC(=O)C2=CC=CC=C2NC(=O)C3=CN=CC=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients