(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}-3-methylpentanamide

• ChemBase ID: 215539
• 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)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCCc1ccc(c(c1)OC)OC)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C29H37N3O5S/c1-7-17(2)23(25(33)30-15-14-18-12-13-21(36-5)22(16-18)37-6)31-26(34)24-29(3,4)38-28-20-11-9-8-10-19(20)27(35)32(24)28/h8-13,16-17,23-24,28H,7,14-15H2,1-6H3,(H,30,33)(H,31,34)/t17?,23-,24+,28?/m0/s1
• InChIKey: AROXQSYUOSPXAV-UWPNFZLXSA-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}-3-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}-3-methylpentanamide

Database IDs

• PubChem SID: 164271449
• PubChem CID: 16406115

CALCULATED PROPERTIES

• Acid pKa: 12.01617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8266618
• LogD (pH = 7.4): 3.8266525
• Log P: 3.8266618
• Molar Refractivity: 148.3581 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

• Classification: Derivatives & analogs of Natural Compounds