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

• ChemBase ID: 196423
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCc4ccc(cc4)OC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O4/c1-37-24-12-10-21(11-13-24)16-30-28(35)25(15-20-6-3-2-4-7-20)31-29(36)32-17-22-14-23(19-32)26-8-5-9-27(34)33(26)18-22/h2-13,22-23,25H,14-19H2,1H3,(H,30,35)(H,31,36)/t22-,23+,25+/m1/s1
• InChIKey: QTYDEGCVZJFKGW-CUYJMHBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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: 164252333
• PubChem CID: 1800832

CALCULATED PROPERTIES

• Acid pKa: 14.538582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9068283
• LogD (pH = 7.4): 1.9068284
• Log P: 1.9068284
• Molar Refractivity: 143.0598 cm^3
• Polarizability: 53.9987 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