N-[(10Z)-7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide
PubChem CID: 5316552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(10Z)-7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C31H42N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFJKQANKUCVGAW-ZCXUNETKSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -3.157 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.249 |
| Compound Name | N-[(10Z)-7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.321 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.905738507692308 |
| Inchi | InChI=1S/C31H42N4O4/c1-7-21(4)26-30(37)32-18-17-22-13-15-24(16-14-22)39-28(20(2)3)27(31(38)33-26)34-29(36)25(35(5)6)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)/b18-17- |
| Smiles | CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Waltheria Americana (Plant) Rel Props:Source_db:cmaup_ingredients