(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]-4-methylpentanamide

• ChemBase ID: 214809
• Molecular Formular: C27H33N3O4S
• Molecular Mass: 495.63362
• Monoisotopic Mass: 495.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CC(C)C
• InChI: InChI=1S/C27H33N3O4S/c1-16(2)14-20(23(31)28-15-17-10-6-9-13-21(17)34-5)29-24(32)22-27(3,4)35-26-19-12-8-7-11-18(19)25(33)30(22)26/h6-13,16,20,22,26H,14-15H2,1-5H3,(H,28,31)(H,29,32)/t20-,22+,26?/m0/s1
• InChIKey: JCJBYPGMUMURFM-WCMHMDFRSA-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]-4-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-[(2-methoxyphenyl)methyl]-4-methylpentanamide

Database IDs

• PubChem SID: 164270719
• PubChem CID: 16405485

CALCULATED PROPERTIES

• Acid pKa: 12.239037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6177182
• LogD (pH = 7.4): 3.6177125
• Log P: 3.6177182
• Molar Refractivity: 137.2169 cm^3
• Polarizability: 53.241962 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