Asterin
PubChem CID: 177855
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| Compound Synonyms | Asterin (peptide), Cyclo((R)-3-phenyl-beta-alanyl-L-2-aminobutanoyl-(2alpha,3alpha,4alpha)-3,4-dichloro-L-prolyl-L-2-aminobutanoyl-L-seryl) |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4R)-N-(2-aminobutanoyl)-N-[(4S,5S)-7-amino-5-formyl-4-hydroxy-1-imino-3,6-dioxo-2-phenylnonan-5-yl]-3,4-dichloropyrrolidine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C25H33Cl2N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUWSKAXEQCKXQN-KJRKMCEKSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.145 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.873 |
| Compound Name | Asterin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 569.181 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 569.181 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.560480905263159 |
| Inchi | InChI=1S/C25H33Cl2N5O6/c1-3-16(29)21(35)25(12-33,22(36)20(34)14(10-28)13-8-6-5-7-9-13)32(23(37)17(30)4-2)24(38)19-18(27)15(26)11-31-19/h5-10,12,14-19,22,28,31,36H,3-4,11,29-30H2,1-2H3/t14?,15-,16?,17?,18?,19+,22-,25+/m1/s1 |
| Smiles | CCC(C(=O)[C@@](C=O)([C@@H](C(=O)C(C=N)C1=CC=CC=C1)O)N(C(=O)[C@@H]2C([C@@H](CN2)Cl)Cl)C(=O)C(CC)N)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients