(2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID: 5281113
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| Compound Synonyms | CHEMBL566278, DTXSID50415069, BDBM50302534, (2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide, (2R,3R)-N-(4-guanidinobutyl)-5-(3-(4-guanidinobutylamino)-3-oxoprop-1-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carboxamide |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P43140 |
| Iupac Name | (2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C28H38N8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVYNYRIOAYQBFK-ODMAYWLASA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.548 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.217 |
| Compound Name | (2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.302 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.302 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.446916000000002 |
| Inchi | InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all