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

• ChemBase ID: 215073
• Molecular Formular: C23H33N3O4S
• Molecular Mass: 447.59082
• Monoisotopic Mass: 447.21917755
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCCOC)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COCCCNC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CC(C)C
• InChI: InChI=1S/C23H33N3O4S/c1-14(2)13-17(19(27)24-11-8-12-30-5)25-20(28)18-23(3,4)31-22-16-10-7-6-9-15(16)21(29)26(18)22/h6-7,9-10,14,17-18,22H,8,11-13H2,1-5H3,(H,24,27)(H,25,28)/t17-,18+,22?/m0/s1
• InChIKey: MEUBKRROHAQNJE-WQFBUZOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270983
• PubChem CID: 16405716

CALCULATED PROPERTIES

• Acid pKa: 12.335021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0639005
• LogD (pH = 7.4): 2.0638962
• Log P: 2.0639007
• Molar Refractivity: 122.05 cm^3
• Polarizability: 47.36719 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds