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Pseudodysidenin

PubChem CID: 10745152

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Compound Synonyms pseudodysidenin, (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide, (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-((1S)-1-(1,3-thiazol-2-yl)ethyl)-2-(((3S)-4,4,4-trichloro-3-methylbutanoyl)amino)pentanamide, (3S)-4,4,4-Trichloro-3-methyl-N-((1S,3S)-4,4,4-trichloro-3-methyl-1-(methyl((1S)-1-(1,3-thiazol-2-yl)ethyl)carbamoyl)butyl)butanimidate, (3S)-4,4,4-Trichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-{methyl[(1S)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}butyl]butanimidate, CHEMBL459418, CHEBI:210884, DTXSID301046527, 331970-03-7
Topological Polar Surface Area 90.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 572.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide
Prediction Hob 1.0
Xlogp 5.6
Molecular Formula C17H23Cl6N3O2S
Prediction Swissadme 0.0
Inchi Key MBVQTLXBQHZLRO-BJDJZHNGSA-N
Fcsp3 0.7058823529411765
Logs -4.534
Rotatable Bond Count 8.0
Logd 3.304
Compound Name Pseudodysidenin
Prediction Hob Swissadme 0.0
Exact Mass 544.961
Formal Charge 0.0
Monoisotopic Mass 542.964
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 546.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -6.52127120689655
Inchi InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11-,12-/m0/s1
Smiles C[C@@H](C[C@@H](C(=O)N(C)[C@@H](C)C1=NC=CS1)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
Nring 1.0
Defined Bond Stereocenter Count 0.0