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

• ChemBase ID: 196673
• Molecular Formular: C31H36N4O4
• Molecular Mass: 528.64194
• Monoisotopic Mass: 528.27365565
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)OCCCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C31H36N4O4/c1-2-3-16-39-26-14-12-25(13-15-26)32-30(37)27(18-22-8-5-4-6-9-22)33-31(38)34-19-23-17-24(21-34)28-10-7-11-29(36)35(28)20-23/h4-15,23-24,27H,2-3,16-21H2,1H3,(H,32,37)(H,33,38)/t23-,24+,27+/m1/s1
• InChIKey: YOTHDZSKYFYNHA-DXBVXKBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-butoxyphenyl)-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-(4-butoxyphenyl)-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: 164252583
• PubChem CID: 1749377

CALCULATED PROPERTIES

• Acid pKa: 13.57275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5238225
• LogD (pH = 7.4): 3.5238225
• Log P: 3.5238228
• Molar Refractivity: 153.8792 cm^3
• Polarizability: 57.669838 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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