(2S)-N-(2,4-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: 196870
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4c(cc(cc4)C)C)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-19-11-12-24(20(2)13-19)30-28(35)25(15-21-7-4-3-5-8-21)31-29(36)32-16-22-14-23(18-32)26-9-6-10-27(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: MSUUEVOEKYECHJ-CUYJMHBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,4-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-(2,4-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: 164252780
• PubChem CID: 1749814

CALCULATED PROPERTIES

• Acid pKa: 13.571265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3844376
• LogD (pH = 7.4): 3.3844376
• Log P: 3.3844378
• Molar Refractivity: 143.6248 cm^3
• Polarizability: 53.155712 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