(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-methylbutanamide

• ChemBase ID: 215090
• Molecular Formular: C28H35N3O5S
• Molecular Mass: 525.6596
• Monoisotopic Mass: 525.22974224
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCc2cc(c(cc2)OC)OC)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(CCNC(=O)[C@H](C(C)C)NC(=O)[C@H]2N3C(SC2(C)C)c2c(C3=O)cccc2)ccc1OC
• InChI: InChI=1S/C28H35N3O5S/c1-16(2)22(24(32)29-14-13-17-11-12-20(35-5)21(15-17)36-6)30-25(33)23-28(3,4)37-27-19-10-8-7-9-18(19)26(34)31(23)27/h7-12,15-16,22-23,27H,13-14H2,1-6H3,(H,29,32)(H,30,33)/t22-,23+,27?/m0/s1
• InChIKey: RPWSMDLNHWKKQC-FOCHENRBSA-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-methylbutanamide
• 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-methylbutanamide

Database IDs

• PubChem SID: 164271000
• PubChem CID: 16405731

CALCULATED PROPERTIES

• Acid pKa: 11.981066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.382093
• LogD (pH = 7.4): 3.3820832
• Log P: 3.3820932
• Molar Refractivity: 143.7571 cm^3
• Polarizability: 55.77399 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds