(2S)-N-(4-acetamidophenyl)-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: 195518
• Molecular Formular: C25H31N5O4
• Molecular Mass: 465.54474
• Monoisotopic Mass: 465.2376045
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(NC(=O)C)cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)Nc1ccc(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/C25H31N5O4/c1-15(2)23(24(33)27-20-9-7-19(8-10-20)26-16(3)31)28-25(34)29-12-17-11-18(14-29)21-5-4-6-22(32)30(21)13-17/h4-10,15,17-18,23H,11-14H2,1-3H3,(H,26,31)(H,27,33)(H,28,34)/t17-,18+,23+/m1/s1
• InChIKey: KGYPPVDOMZQOPY-STSQHVNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-acetamidophenyl)-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-acetamidophenyl)-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: 164251428
• PubChem CID: 1749114

CALCULATED PROPERTIES

• Acid pKa: 13.365209
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.82647365
• LogD (pH = 7.4): 0.8264738
• Log P: 0.82647425
• Molar Refractivity: 132.782 cm^3
• Polarizability: 48.628582 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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