2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl N-(4-aminobutyl)carbamate
PubChem CID: 137639163
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| Compound Synonyms | CHEMBL4072690 |
|---|---|
| Topological Polar Surface Area | 99.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl N-(4-aminobutyl)carbamate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C24H32N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HACONLPFVNFCEC-HXUWFJFHSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl N-(4-aminobutyl)carbamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.231 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 428.231 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.189089477419356 |
| Inchi | InChI=1S/C24H32N2O5/c1-6-23(2,3)17-12-15-11-16-13-20(29-18(16)14-19(15)30-21(17)27)24(4,5)31-22(28)26-10-8-7-9-25/h6,11-12,14,20H,1,7-10,13,25H2,2-5H3,(H,26,28)/t20-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)NCCCCN |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients