(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}-4-methylpentanamide

• ChemBase ID: 215254
• Molecular Formular: C27H31N3O5S
• Molecular Mass: 509.61714
• Monoisotopic Mass: 509.19844211
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCc2cc3c(OCO3)cc2)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C27H31N3O5S/c1-15(2)11-19(23(31)28-13-16-9-10-20-21(12-16)35-14-34-20)29-24(32)22-27(3,4)36-26-18-8-6-5-7-17(18)25(33)30(22)26/h5-10,12,15,19,22,26H,11,13-14H2,1-4H3,(H,28,31)(H,29,32)/t19-,22+,26?/m0/s1
• InChIKey: AVASWAWPHQXNIE-YOLUFIGZSA-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}-4-methylpentanamide
• 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}-4-methylpentanamide

Database IDs

• PubChem SID: 164271164
• PubChem CID: 16405868

CALCULATED PROPERTIES

• Acid pKa: 12.0448265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3986228
• LogD (pH = 7.4): 3.3986142
• Log P: 3.398623
• Molar Refractivity: 136.5206 cm^3
• Polarizability: 53.20998 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds