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

• ChemBase ID: 215011
• Molecular Formular: C25H37N3O4S
• Molecular Mass: 475.64398
• Monoisotopic Mass: 475.25047768
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)NCCCOC(C)C)C(CC)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)NCCCOC(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C25H37N3O4S/c1-7-16(4)19(21(29)26-13-10-14-32-15(2)3)27-22(30)20-25(5,6)33-24-18-12-9-8-11-17(18)23(31)28(20)24/h8-9,11-12,15-16,19-20,24H,7,10,13-14H2,1-6H3,(H,26,29)(H,27,30)/t16?,19-,20+,24?/m0/s1
• InChIKey: UNOKGHFJIOYDTD-XWLWCLCHSA-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}-3-methyl-N-[3-(propan-2-yloxy)propyl]pentanamide
• 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-isopropoxypropyl)-3-methylpentanamide

Database IDs

• PubChem SID: 164270921
• PubChem CID: 16405663

CALCULATED PROPERTIES

• Acid pKa: 12.365519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9152372
• LogD (pH = 7.4): 2.9152331
• Log P: 2.9152374
• Molar Refractivity: 131.1404 cm^3
• Polarizability: 51.041573 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds