(2S)-N-(4-ethoxyphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 197656
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)OCC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O4/c1-4-33-20-10-8-19(9-11-20)26-24(31)23(16(2)3)27-25(32)28-13-17-12-18(15-28)21-6-5-7-22(30)29(21)14-17/h5-11,16-18,23H,4,12-15H2,1-3H3,(H,26,31)(H,27,32)/t17-,18+,23+/m1/s1
• InChIKey: AIRXLGFIZOSAQU-STSQHVNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-ethoxyphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamide
• IUPAC Traditional name: (2S)-N-(4-ethoxyphenyl)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamide

Database IDs

• PubChem SID: 164253566
• PubChem CID: 16399010

CALCULATED PROPERTIES

• Acid pKa: 13.697908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7879
• LogD (pH = 7.4): 1.7879003
• Log P: 1.7879006
• Molar Refractivity: 129.1308 cm^3
• Polarizability: 48.092556 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds