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

• ChemBase ID: 214862
• Molecular Formular: C27H33N3O3S
• Molecular Mass: 479.63422
• Monoisotopic Mass: 479.22426293
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCCc2ccccc2)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC([C@@H](C(=O)NCCCc1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C27H33N3O3S/c1-17(2)21(23(31)28-16-10-13-18-11-6-5-7-12-18)29-24(32)22-27(3,4)34-26-20-15-9-8-14-19(20)25(33)30(22)26/h5-9,11-12,14-15,17,21-22,26H,10,13,16H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+,26?/m0/s1
• InChIKey: USOABMLZLOCTBA-SMWUWQHRSA-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}-3-methyl-N-(3-phenylpropyl)butanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-3-methyl-N-(3-phenylpropyl)butanamide

Database IDs

• PubChem SID: 164270772
• PubChem CID: 16405531

CALCULATED PROPERTIES

• Acid pKa: 12.327724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1420045
• LogD (pH = 7.4): 4.1419997
• Log P: 4.1420045
• Molar Refractivity: 135.4317 cm^3
• Polarizability: 52.561035 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds