(2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-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]butanamide
PubChem CID: 163192925
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| Topological Polar Surface Area | 99.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-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]butanamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C27H42N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLEAVNMWEMDRQC-SBGIFIGLSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -4.107 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.317 |
| Compound Name | (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-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]butanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.321 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.176130542857144 |
| Inchi | InChI=1S/C27H42N4O4/c1-16(2)15-21-25(32)28-14-13-19-9-11-20(12-10-19)35-24(18(5)6)22(26(33)29-21)30-27(34)23(17(3)4)31(7)8/h9-14,16-18,21-24H,15H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/b14-13-/t21-,22-,23-,24-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)N(C)C)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients