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

• ChemBase ID: 196577
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)OCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O4/c1-2-37-24-13-11-23(12-14-24)30-28(35)25(16-20-7-4-3-5-8-20)31-29(36)32-17-21-15-22(19-32)26-9-6-10-27(34)33(26)18-21/h3-14,21-22,25H,2,15-19H2,1H3,(H,30,35)(H,31,36)/t21-,22+,25+/m1/s1
• InChIKey: XNFZKNNHRDFVAK-SLSDLSHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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: 164252487
• PubChem CID: 1801228

CALCULATED PROPERTIES

• Acid pKa: 13.573266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5567315
• LogD (pH = 7.4): 2.5567315
• Log P: 2.5567317
• Molar Refractivity: 144.7542 cm^3
• Polarizability: 53.98933 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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