(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(4-phenylbutan-2-yl)butanamide

• ChemBase ID: 215020
• Molecular Formular: C28H35N3O3S
• Molecular Mass: 493.6608
• Monoisotopic Mass: 493.239913
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NC(CCc2ccccc2)C)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(NC(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CCc1ccccc1
• InChI: InChI=1S/C28H35N3O3S/c1-17(2)22(24(32)29-18(3)15-16-19-11-7-6-8-12-19)30-25(33)23-28(4,5)35-27-21-14-10-9-13-20(21)26(34)31(23)27/h6-14,17-18,22-23,27H,15-16H2,1-5H3,(H,29,32)(H,30,33)/t18?,22-,23+,27?/m0/s1
• InChIKey: WYENAOCVRLHAJH-CNXOFUGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(4-phenylbutan-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(4-phenylbutan-2-yl)butanamide

Database IDs

• PubChem SID: 164270930
• PubChem CID: 16405670

CALCULATED PROPERTIES

• Acid pKa: 12.356321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5585794
• LogD (pH = 7.4): 4.558575
• Log P: 4.5585794
• Molar Refractivity: 139.8505 cm^3
• Polarizability: 54.40226 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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