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

• ChemBase ID: 214971
• Molecular Formular: C27H33N3O4S
• Molecular Mass: 495.63362
• Monoisotopic Mass: 495.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(CC)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C27H33N3O4S/c1-6-16(2)21(23(31)28-15-17-11-13-18(34-5)14-12-17)29-24(32)22-27(3,4)35-26-20-10-8-7-9-19(20)25(33)30(22)26/h7-14,16,21-22,26H,6,15H2,1-5H3,(H,28,31)(H,29,32)/t16?,21-,22+,26?/m0/s1
• InChIKey: BZALKFHVDLNGIP-QQYLNNHWSA-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-[(4-methoxyphenyl)methyl]-3-methylpentanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(4-methoxyphenyl)methyl]-3-methylpentanamide

Database IDs

• PubChem SID: 164270881
• PubChem CID: 16405630

CALCULATED PROPERTIES

• Acid pKa: 12.118266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6956718
• LogD (pH = 7.4): 3.6956644
• Log P: 3.695672
• Molar Refractivity: 137.1399 cm^3
• Polarizability: 53.241722 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds