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

• ChemBase ID: 216123
• Molecular Formular: C25H29N3O4S
• Molecular Mass: 467.58046
• Monoisotopic Mass: 467.18787742
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](CO)C)Cc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)Cc1ccccc1)C
• InChI: InChI=1S/C25H29N3O4S/c1-15(14-29)26-21(30)19(13-16-9-5-4-6-10-16)27-22(31)20-25(2,3)33-24-18-12-8-7-11-17(18)23(32)28(20)24/h4-12,15,19-20,24,29H,13-14H2,1-3H3,(H,26,30)(H,27,31)/t15-,19-,20+,24?/m0/s1
• InChIKey: IKPLKVAJHQNTSE-WTHISZFKSA-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-[(2S)-1-hydroxypropan-2-yl]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxypropan-2-yl]-3-phenylpropanamide

Database IDs

• PubChem SID: 164272033
• PubChem CID: 16406572

CALCULATED PROPERTIES

• Acid pKa: 12.204236
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1796055
• LogD (pH = 7.4): 2.1795995
• Log P: 2.1796057
• Molar Refractivity: 127.7976 cm^3
• Polarizability: 49.51158 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds