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

• ChemBase ID: 215484
• Molecular Formular: C29H37N3O5S
• Molecular Mass: 539.68618
• Monoisotopic Mass: 539.2453923
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H](NC(=O)[C@H]2N3C(SC2(C)C)c2c(C3=O)cccc2)CC(C)C)ccc1OC
• InChI: InChI=1S/C29H37N3O5S/c1-17(2)15-21(25(33)30-14-13-18-11-12-22(36-5)23(16-18)37-6)31-26(34)24-29(3,4)38-28-20-10-8-7-9-19(20)27(35)32(24)28/h7-12,16-17,21,24,28H,13-15H2,1-6H3,(H,30,33)(H,31,34)/t21-,24+,28?/m0/s1
• InChIKey: PPHGBHQHCPBKFR-MJONQXIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-methylpentanamide
• IUPAC Traditional name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-methylpentanamide

Database IDs

• PubChem SID: 164271394
• PubChem CID: 16406065

CALCULATED PROPERTIES

• Acid pKa: 12.049921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.748708
• LogD (pH = 7.4): 3.7486994
• Log P: 3.7487082
• Molar Refractivity: 148.4351 cm^3
• Polarizability: 57.611942 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds