2-(methylamino)-N-[(10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
PubChem CID: 14729076
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(methylamino)-N-[(10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H40N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZPGHGRAYXXUEA-FOCLMDBBSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -4.49 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.083 |
| Compound Name | 2-(methylamino)-N-[(10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.305 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.528663010526317 |
| Inchi | InChI=1S/C30H40N4O4/c1-19(2)17-25-28(35)32-16-15-21-11-13-23(14-12-21)38-27(20(3)4)26(30(37)33-25)34-29(36)24(31-5)18-22-9-7-6-8-10-22/h6-16,19-20,24-27,31H,17-18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36)/b16-15+ |
| Smiles | CC(C)CC1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)NC)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients