N-[(3S)-3-[2-amino-4-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID: 162858026
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | N-[(3S)-3-[2-amino-4-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H24Br2N10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCUKPOURTPUMHT-ZDUSSCGKSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.232 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.827 |
| Compound Name | N-[(3S)-3-[2-amino-4-[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-imidazol-5-yl]-3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.818733111111111 |
| Inchi | InChI=1S/C22H24Br2N10O2/c23-11-6-15(29-8-11)19(35)27-4-1-2-14-18(34-22(26)32-14)13(17-10-31-21(25)33-17)3-5-28-20(36)16-7-12(24)9-30-16/h1-2,6-10,13,29-30H,3-5H2,(H,27,35)(H,28,36)(H3,25,31,33)(H3,26,32,34)/t13-/m0/s1 |
| Smiles | C1=C(NC=C1Br)C(=O)NCC[C@@H](C2=CN=C(N2)N)C3=C(N=C(N3)N)C=CCNC(=O)C4=CC(=CN4)Br |
| Nring | 4.0 |
| 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