(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)pentanamide

• ChemBase ID: 215499
• Molecular Formular: C28H35N3O3S
• Molecular Mass: 493.6608
• Monoisotopic Mass: 493.239913
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCCc2ccccc2)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCCCc1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C28H35N3O3S/c1-5-18(2)22(24(32)29-17-11-14-19-12-7-6-8-13-19)30-25(33)23-28(3,4)35-27-21-16-10-9-15-20(21)26(34)31(23)27/h6-10,12-13,15-16,18,22-23,27H,5,11,14,17H2,1-4H3,(H,29,32)(H,30,33)/t18?,22-,23+,27?/m0/s1
• InChIKey: MQJIDHWFMDIVBJ-CNXOFUGBSA-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)pentanamide
• 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)pentanamide

Database IDs

• PubChem SID: 164271409
• PubChem CID: 16406079

CALCULATED PROPERTIES

• Acid pKa: 12.353458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.586573
• LogD (pH = 7.4): 4.586569
• Log P: 4.586573
• Molar Refractivity: 140.0327 cm^3
• Polarizability: 54.40226 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds