(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-methylphenyl)methyl]butanamide

• ChemBase ID: 215793
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C26H31N3O3S/c1-15(2)20(22(30)27-14-17-12-10-16(3)11-13-17)28-23(31)21-26(4,5)33-25-19-9-7-6-8-18(19)24(32)29(21)25/h6-13,15,20-21,25H,14H2,1-5H3,(H,27,30)(H,28,31)/t20-,21+,25?/m0/s1
• InChIKey: HWAZUEAZFBXQQV-SXNCYPNXSA-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-methylphenyl)methyl]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-methylphenyl)methyl]butanamide

Database IDs

• PubChem SID: 164271703
• PubChem CID: 16406345

CALCULATED PROPERTIES

• Acid pKa: 12.328152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.922196
• LogD (pH = 7.4): 3.9221914
• Log P: 3.922196
• Molar Refractivity: 131.1169 cm^3
• Polarizability: 50.640995 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds