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

• ChemBase ID: 197564
• Molecular Formular: C33H32N4O4
• Molecular Mass: 548.63158
• Monoisotopic Mass: 548.24235552
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C([C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C33H32N4O4/c38-31-13-7-12-30-25-18-24(21-37(30)31)20-36(22-25)33(40)35-29(19-23-8-3-1-4-9-23)32(39)34-26-14-16-28(17-15-26)41-27-10-5-2-6-11-27/h1-17,24-25,29H,18-22H2,(H,34,39)(H,35,40)/t24-,25+,29+/m1/s1
• InChIKey: BYNRIJNAADJHPD-AHPZMPFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-N-(4-phenoxyphenyl)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide

Database IDs

• PubChem SID: 164253474
• PubChem CID: 1751317

CALCULATED PROPERTIES

• Acid pKa: 13.482579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.857882
• LogD (pH = 7.4): 3.8578818
• Log P: 3.8578823
• Molar Refractivity: 159.7832 cm^3
• Polarizability: 59.95331 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