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

• ChemBase ID: 216412
• Molecular Formular: C27H33N3O4S
• Molecular Mass: 495.63362
• Monoisotopic Mass: 495.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)Cc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O4S/c1-16(2)21(15-31)29-23(32)20(14-17-10-6-5-7-11-17)28-24(33)22-27(3,4)35-26-19-13-9-8-12-18(19)25(34)30(22)26/h5-13,16,20-22,26,31H,14-15H2,1-4H3,(H,28,33)(H,29,32)/t20-,21+,22+,26?/m0/s1
• InChIKey: XUSXJIVUVOEPDG-FPEVGPDVSA-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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylpropanamide

Database IDs

• PubChem SID: 164272322
• PubChem CID: 16406759

CALCULATED PROPERTIES

• Acid pKa: 12.263186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0671008
• LogD (pH = 7.4): 3.0670955
• Log P: 3.0671008
• Molar Refractivity: 136.7932 cm^3
• Polarizability: 53.18861 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds