(E)-2-methyl-N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]but-2-enamide
PubChem CID: 73346122
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| Compound Synonyms | CHEMBL2419313 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]but-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C24H22N4O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYLUWBJINWEXIB-QLKAYGNNSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -4.057 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.664 |
| Compound Name | (E)-2-methyl-N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]but-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.146 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5315400838709685 |
| Inchi | InChI=1S/C24H22N4O2S/c1-3-13(2)24(30)26-11-9-16-20-19-15(14-6-4-5-7-17(14)27-20)8-10-25-21(19)22-23(16)31-12-18(29)28-22/h3-8,10,27H,9,11-12H2,1-2H3,(H,26,30)(H,28,29)/b13-3+ |
| Smiles | C/C=C(\C)/C(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients