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

• ChemBase ID: 215545
• Molecular Formular: C24H35N3O3S
• Molecular Mass: 445.618
• Monoisotopic Mass: 445.239913
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(CCNC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CC(C)C)C
• InChI: InChI=1S/C24H35N3O3S/c1-14(2)11-12-25-20(28)18(13-15(3)4)26-21(29)19-24(5,6)31-23-17-10-8-7-9-16(17)22(30)27(19)23/h7-10,14-15,18-19,23H,11-13H2,1-6H3,(H,25,28)(H,26,29)/t18-,19+,23?/m0/s1
• InChIKey: JJTCYRWWBGWERI-HXIJRHRVSA-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}-4-methyl-N-(3-methylbutyl)pentanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-4-methyl-N-(3-methylbutyl)pentanamide

Database IDs

• PubChem SID: 164271455
• PubChem CID: 16406121

CALCULATED PROPERTIES

• Acid pKa: 12.430412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6618345
• LogD (pH = 7.4): 3.661831
• Log P: 3.6618345
• Molar Refractivity: 124.5633 cm^3
• Polarizability: 48.49693 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds