(2S)-2-[[(E)-4-[(3aR,8bS)-3,4,4-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-ium-8b-yl]-2-methylbut-2-enoyl]amino]-3-phenylpropanoate
PubChem CID: 44179583
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| Compound Synonyms | CHEMBL550660 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[[(E)-4-[(3aR,8bS)-3,4,4-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-ium-8b-yl]-2-methylbut-2-enoyl]amino]-3-phenylpropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C27H33N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XWNCKCJXIPNPSH-GOQLITQTSA-N |
| Fcsp3 | 0.4074074074074074 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (2S)-2-[[(E)-4-[(3aR,8bS)-3,4,4-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-4-ium-8b-yl]-2-methylbut-2-enoyl]amino]-3-phenylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 447.252 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 447.252 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 447.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.393980709090911 |
| Inchi | InChI=1S/C27H33N3O3/c1-19(24(31)28-22(25(32)33)18-20-10-6-5-7-11-20)14-15-27-16-17-29(2)26(27)30(3,4)23-13-9-8-12-21(23)27/h5-14,22,26H,15-18H2,1-4H3,(H-,28,31,32,33)/b19-14+/t22-,26+,27-/m0/s1 |
| Smiles | C/C(=C\C[C@@]12CCN([C@@H]1[N+](C3=CC=CC=C23)(C)C)C)/C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)[O-] |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients