(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 214818
• Molecular Formular: C26H29N3O5S
• Molecular Mass: 495.59056
• Monoisotopic Mass: 495.18279204
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2cc3c(OCO3)cc2)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc2c(c1)OCO2)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C26H29N3O5S/c1-14(2)20(22(30)27-12-15-9-10-18-19(11-15)34-13-33-18)28-23(31)21-26(3,4)35-25-17-8-6-5-7-16(17)24(32)29(21)25/h5-11,14,20-21,25H,12-13H2,1-4H3,(H,27,30)(H,28,31)/t20-,21+,25?/m0/s1
• InChIKey: AFQIFXICWAUXAX-SXNCYPNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164270728
• PubChem CID: 16405490

CALCULATED PROPERTIES

• Acid pKa: 11.974786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.032008
• LogD (pH = 7.4): 3.0319977
• Log P: 3.032008
• Molar Refractivity: 131.8426 cm^3
• Polarizability: 51.373966 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds