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

• ChemBase ID: 198341
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc(cc1)Oc1ccccc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C29H32N4O4/c1-19(2)27(28(35)30-22-11-13-24(14-12-22)37-23-7-4-3-5-8-23)31-29(36)32-16-20-15-21(18-32)25-9-6-10-26(34)33(25)17-20/h3-14,19-21,27H,15-18H2,1-2H3,(H,30,35)(H,31,36)/t20-,21+,27+/m1/s1
• InChIKey: ULLKYDOWDYVIGJ-BUEREQSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254251
• PubChem CID: 1802147

CALCULATED PROPERTIES

• Acid pKa: 13.579744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0890505
• LogD (pH = 7.4): 3.0890508
• Log P: 3.089051
• Molar Refractivity: 144.1598 cm^3
• Polarizability: 54.046112 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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