benzyl N-[({2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}carbamoyl)methyl]carbamate

• ChemBase ID: 189504
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: n12c([C@@H]3CN(C(=O)CNC(=O)CNC(=O)OCc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H26N4O5/c28-20(10-25-23(31)32-15-16-5-2-1-3-6-16)24-11-22(30)26-12-17-9-18(14-26)19-7-4-8-21(29)27(19)13-17/h1-8,17-18H,9-15H2,(H,24,28)(H,25,31)
• InChIKey: NHLSAYPMYLLLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[({2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}carbamoyl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[({2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}carbamoyl)methyl]carbamate

Database IDs

• PubChem SID: 164245414
• PubChem CID: 1795460

CALCULATED PROPERTIES

• Acid pKa: 12.562162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5367136
• LogD (pH = 7.4): -0.5367162
• Log P: -0.53671354
• Molar Refractivity: 118.3374 cm^3
• Polarizability: 44.550327 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds