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

• ChemBase ID: 196983
• Molecular Formular: C28H30N4O3
• Molecular Mass: 470.5628
• Monoisotopic Mass: 470.23179084
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)C)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C28H30N4O3/c1-19-10-12-23(13-11-19)29-27(34)24(15-20-6-3-2-4-7-20)30-28(35)31-16-21-14-22(18-31)25-8-5-9-26(33)32(25)17-21/h2-13,21-22,24H,14-18H2,1H3,(H,29,34)(H,30,35)/t21-,22+,24+/m1/s1
• InChIKey: IAMHDPQKMYTQOG-GPXNEJASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-methylphenyl)-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-methylphenyl)-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: 164252893
• PubChem CID: 1750060

CALCULATED PROPERTIES

• Acid pKa: 13.47655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8710163
• LogD (pH = 7.4): 2.871016
• Log P: 2.8710165
• Molar Refractivity: 138.5836 cm^3
• Polarizability: 51.39102 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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