Ageliferin
PubChem CID: 11169518
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| Compound Synonyms | ageliferin, 117417-64-8, DTXSID40457473, N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide, N-(((5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-(((4-bromo-1H-pyrrole-2-carbonyl)amino)methyl)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)methyl)-4-bromo-1H-pyrrole-2-carboxamide, N-(((5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-(((4-bromo-1H-pyrrole-2-carbonyl)amino)methyl)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methyl)-4-bromo-1H-pyrrole-2-carboxamide, N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide, CHEMBL1187442, DTXCID30408292, Q4691976 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H24Br2N10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMMLTRAQSJWUHT-OGTWGDGJSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.627 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.479 |
| Compound Name | Ageliferin |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.85923311111111 |
| Inchi | InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9-,12-,17-/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H](C2=C1NC(=N2)N)C3=CN=C(N3)N)CNC(=O)C4=CC(=CN4)Br)CNC(=O)C5=CC(=CN5)Br |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients