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

• ChemBase ID: 196083
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(C(=O)C)cc4)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)Nc1ccc(cc1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-19(34)22-10-12-24(13-11-22)30-28(36)25(15-20-6-3-2-4-7-20)31-29(37)32-16-21-14-23(18-32)26-8-5-9-27(35)33(26)17-21/h2-13,21,23,25H,14-18H2,1H3,(H,30,36)(H,31,37)/t21-,23+,25+/m1/s1
• InChIKey: DBXYKDLZXVQHQJ-VTZPFEBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-acetylphenyl)-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-acetylphenyl)-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: 164251993
• PubChem CID: 1800034

CALCULATED PROPERTIES

• Acid pKa: 12.831086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9152423
• LogD (pH = 7.4): 1.915241
• Log P: 1.9152426
• Molar Refractivity: 143.9452 cm^3
• Polarizability: 53.367172 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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