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

• ChemBase ID: 197086
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)CC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O3/c1-4-17-8-10-20(11-9-17)26-24(31)23(16(2)3)27-25(32)28-13-18-12-19(15-28)21-6-5-7-22(30)29(21)14-18/h5-11,16,18-19,23H,4,12-15H2,1-3H3,(H,26,31)(H,27,32)/t18-,19+,23+/m1/s1
• InChIKey: KOWDDBTVJNQGNR-MSYCTHLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252996
• PubChem CID: 1750338

CALCULATED PROPERTIES

• Acid pKa: 13.554436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5467534
• LogD (pH = 7.4): 2.5467536
• Log P: 2.546754
• Molar Refractivity: 127.5612 cm^3
• Polarizability: 47.325954 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