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

• ChemBase ID: 197991
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4c(c(ccc4)C)C)Cc4ccccc4)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)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-19-8-6-11-24(20(19)2)30-28(35)25(15-21-9-4-3-5-10-21)31-29(36)32-16-22-14-23(18-32)26-12-7-13-27(34)33(26)17-22/h3-13,22-23,25H,14-18H2,1-2H3,(H,30,35)(H,31,36)/t22-,23+,25+/m1/s1
• InChIKey: IXBLIGMTJLJYAR-CUYJMHBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253901
• PubChem CID: 1752147

CALCULATED PROPERTIES

• Acid pKa: 13.365603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3844376
• LogD (pH = 7.4): 3.3844373
• Log P: 3.3844378
• Molar Refractivity: 143.6248 cm^3
• Polarizability: 53.156006 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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