ethyl 4-{2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate

• ChemBase ID: 218893
• Molecular Formular: C23H23N3O6
• Molecular Mass: 437.44522
• Monoisotopic Mass: 437.15868547
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1C[C@@H](C2)O)CC(=O)Nc1ccc(C(=O)OCC)cc1)cccc3
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2c1cccc2)O
• InChI: InChI=1S/C23H23N3O6/c1-2-32-23(31)14-7-9-15(10-8-14)24-20(28)13-26-18-6-4-3-5-17(18)21(29)25-12-16(27)11-19(25)22(26)30/h3-10,16,19,27H,2,11-13H2,1H3,(H,24,28)/t16-,19-/m0/s1
• InChIKey: DESZYDYJLPTHRE-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate
• IUPAC Traditional name: ethyl 4-{2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}benzoate

Database IDs

• PubChem SID: 164274803
• PubChem CID: 16408833

CALCULATED PROPERTIES

• Acid pKa: 12.146652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81696975
• LogD (pH = 7.4): 0.8169623
• Log P: 0.81697
• Molar Refractivity: 116.0896 cm^3
• Polarizability: 43.54634 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds