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

• ChemBase ID: 215675
• Molecular Formular: C26H31N3O4S
• Molecular Mass: 481.60704
• Monoisotopic Mass: 481.20352749
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H](C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C26H31N3O4S/c1-15(2)20(22(30)27-14-16-10-6-9-13-19(16)33-5)28-23(31)21-26(3,4)34-25-18-12-8-7-11-17(18)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: BZCACPRAIPBULF-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}-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164271585
• PubChem CID: 16406241

CALCULATED PROPERTIES

• Acid pKa: 12.175717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2511032
• LogD (pH = 7.4): 3.2510967
• Log P: 3.2511034
• Molar Refractivity: 132.5389 cm^3
• Polarizability: 51.403065 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds