(2S)-N-(2,3-dimethylphenyl)-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: 197452
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4c(c(ccc4)C)C)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)Nc1cccc(c1C)C)C(C)C
• InChI: InChI=1S/C25H32N4O3/c1-15(2)23(24(31)26-20-8-5-7-16(3)17(20)4)27-25(32)28-12-18-11-19(14-28)21-9-6-10-22(30)29(21)13-18/h5-10,15,18-19,23H,11-14H2,1-4H3,(H,26,31)(H,27,32)/t18-,19+,23+/m1/s1
• InChIKey: XLWPWFCZMHHFOI-MSYCTHLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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: 164253362
• PubChem CID: 1751130

CALCULATED PROPERTIES

• Acid pKa: 13.442195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.615606
• LogD (pH = 7.4): 2.6156063
• Log P: 2.6156065
• Molar Refractivity: 128.0014 cm^3
• Polarizability: 47.25117 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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