(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-methyl-N-(3-phenylpropyl)pentanamide

• ChemBase ID: 215716
• Molecular Formular: C28H35N3O3S
• Molecular Mass: 493.6608
• Monoisotopic Mass: 493.239913
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)NCCCc1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C28H35N3O3S/c1-18(2)17-22(24(32)29-16-10-13-19-11-6-5-7-12-19)30-25(33)23-28(3,4)35-27-21-15-9-8-14-20(21)26(34)31(23)27/h5-9,11-12,14-15,18,22-23,27H,10,13,16-17H2,1-4H3,(H,29,32)(H,30,33)/t22-,23+,27?/m0/s1
• InChIKey: DLSXBFKCAFBQHX-FOCHENRBSA-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}-4-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}-4-methyl-N-(3-phenylpropyl)pentanamide

Database IDs

• PubChem SID: 164271626
• PubChem CID: 16406277

CALCULATED PROPERTIES

• Acid pKa: 12.384361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5086193
• LogD (pH = 7.4): 4.5086155
• Log P: 4.5086193
• Molar Refractivity: 140.1097 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