(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 261842
• Molecular Formular: C18H35ClN2O6S
• Molecular Mass: 442.9983
• Monoisotopic Mass: 442.19043553
• SMILES: [C@@H]1(O[C@@H]([C@@H](C([C@H]1O)O)O)SC)[C@H](NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)[C@H](O)C.Cl
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H](C([C@H]1O)O)O)[C@H](O)C)C.Cl
• InChI: InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13?,14-,15-,16-,18-;/m1./s1
• InChIKey: POUMFISTNHIPTI-AQJBRMRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12913006
• PubChem SID: 164317752
• PubChem CID: 12311253

CALCULATED PROPERTIES

• Acid pKa: 12.365502
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.7498562
• LogD (pH = 7.4): -0.99001026
• Log P: -0.3168542
• Molar Refractivity: 102.6663 cm^3
• Polarizability: 41.491238 Å^3
• Polar Surface Area: 122.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%