(3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 213612
• Molecular Formular: C23H31N3O4S
• Molecular Mass: 445.57494
• Monoisotopic Mass: 445.20352749
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N2[C@H](CO)CCC2)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C23H31N3O4S/c1-13(2)17(21(30)25-11-7-8-14(25)12-27)24-19(28)18-23(3,4)31-22-16-10-6-5-9-15(16)20(29)26(18)22/h5-6,9-10,13-14,17-18,22,27H,7-8,11-12H2,1-4H3,(H,24,28)/t14-,17-,18+,22?/m0/s1
• InChIKey: FGJCXWZVEVSKAH-SIJHPFGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164269522
• PubChem CID: 16405138

CALCULATED PROPERTIES

• Acid pKa: 12.239429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.68344
• LogD (pH = 7.4): 1.6834344
• Log P: 1.6834401
• Molar Refractivity: 119.8633 cm^3
• Polarizability: 46.57571 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds