N-cyclohexyl-2-(1-{3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-2-yl}-N-(4-methylphenyl)formamido)-2-(4-hydroxyphenyl)acetamide

• ChemBase ID: 215936
• Molecular Formular: C29H35N3O6S
• Molecular Mass: 553.6697
• Monoisotopic Mass: 553.22465686
• SMILES: S1(=O)(=O)C(C(N2C1CC2=O)C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)O)c1ccc(cc1)C)(C)C
• Canonical SMILES: O=C(C(N(C(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)c1ccc(cc1)C)c1ccc(cc1)O)NC1CCCCC1
• InChI: InChI=1S/C29H35N3O6S/c1-18-9-13-21(14-10-18)31(28(36)26-29(2,3)39(37,38)24-17-23(34)32(24)26)25(19-11-15-22(33)16-12-19)27(35)30-20-7-5-4-6-8-20/h9-16,20,24-26,33H,4-8,17H2,1-3H3,(H,30,35)
• InChIKey: FHUWNMHGDNWYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-(1-{3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl}-N-(4-methylphenyl)formamido)-2-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-cyclohexyl-2-(1-{3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptan-2-yl}-N-(4-methylphenyl)formamido)-2-(4-hydroxyphenyl)acetamide

Database IDs

• PubChem SID: 164271846
• PubChem CID: 4979014

CALCULATED PROPERTIES

• Acid pKa: 9.469876
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2471888
• LogD (pH = 7.4): 3.2435741
• Log P: 3.247235
• Molar Refractivity: 144.8054 cm^3
• Polarizability: 57.398148 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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