(2S)-N-(4-butoxyphenyl)-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: 197093
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)OCCCC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCOc1ccc(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/C27H36N4O4/c1-4-5-13-35-22-11-9-21(10-12-22)28-26(33)25(18(2)3)29-27(34)30-15-19-14-20(17-30)23-7-6-8-24(32)31(23)16-19/h6-12,18-20,25H,4-5,13-17H2,1-3H3,(H,28,33)(H,29,34)/t19-,20+,25+/m1/s1
• InChIKey: JYFQUNOZYMFKRD-RNHFSVANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-butoxyphenyl)-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-butoxyphenyl)-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: 164253003
• PubChem CID: 1750345

CALCULATED PROPERTIES

• Acid pKa: 13.697227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.754991
• LogD (pH = 7.4): 2.7549913
• Log P: 2.7549915
• Molar Refractivity: 138.2558 cm^3
• Polarizability: 51.768547 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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