Sceptrine
PubChem CID: 157394
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sceptrin, 79638-16-7, CHEBI:80954, Sceptrine, N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide, CHEMBL307456, DTXSID00276460, BDBM50611419, C17166, Q15424768 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P25929, P25101 |
| Iupac Name | N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H24Br2N10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPZNLFZLPZWWAD-GWIYSAMLSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.186 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.697 |
| Compound Name | Sceptrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.045 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 620.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6609331111111105 |
| Inchi | InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1 |
| Smiles | C1=C(NC=C1Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all