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

• ChemBase ID: 216138
• Molecular Formular: C25H27N3O3S
• Molecular Mass: 449.56518
• Monoisotopic Mass: 449.17731274
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NC2CC2)Cc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C25H27N3O3S/c1-25(2)20(28-23(31)17-10-6-7-11-18(17)24(28)32-25)22(30)27-19(21(29)26-16-12-13-16)14-15-8-4-3-5-9-15/h3-11,16,19-20,24H,12-14H2,1-2H3,(H,26,29)(H,27,30)/t19-,20+,24?/m0/s1
• InChIKey: CVJLRYXZBFUFFQ-ZPVKFHTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-cyclopropyl-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-phenylpropanamide

Database IDs

• PubChem SID: 164272048
• PubChem CID: 16406586

CALCULATED PROPERTIES

• Acid pKa: 12.2081375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.918697
• LogD (pH = 7.4): 2.9186912
• Log P: 2.918697
• Molar Refractivity: 124.2977 cm^3
• Polarizability: 48.153675 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