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

• ChemBase ID: 215029
• Molecular Formular: C29H32N4O5
• Molecular Mass: 516.58818
• Monoisotopic Mass: 516.23727014
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4)OC)OC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O5/c1-37-25-12-11-22(15-26(25)38-2)30-28(35)23(14-19-7-4-3-5-8-19)31-29(36)32-16-20-13-21(18-32)24-9-6-10-27(34)33(24)17-20/h3-12,15,20-21,23H,13-14,16-18H2,1-2H3,(H,30,35)(H,31,36)/t20-,21+,23+/m1/s1
• InChIKey: IRDJABHWJDPLTF-GIWBLDEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164270939
• PubChem CID: 16405678

CALCULATED PROPERTIES

• Acid pKa: 13.315965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0422523
• LogD (pH = 7.4): 2.042252
• Log P: 2.0422525
• Molar Refractivity: 146.4688 cm^3
• Polarizability: 54.67979 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds