(2S)-N-(4-butylphenyl)-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: 196277
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)CCCC)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCc1ccc(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/C27H36N4O3/c1-4-5-7-19-10-12-22(13-11-19)28-26(33)25(18(2)3)29-27(34)30-15-20-14-21(17-30)23-8-6-9-24(32)31(23)16-20/h6,8-13,18,20-21,25H,4-5,7,14-17H2,1-3H3,(H,28,33)(H,29,34)/t20-,21+,25+/m1/s1
• InChIKey: YFFWUDLNTSJFKM-CZSZKKDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-butylphenyl)-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-butylphenyl)-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: 164252187
• PubChem CID: 1800490

CALCULATED PROPERTIES

• Acid pKa: 13.54251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4358907
• LogD (pH = 7.4): 3.435891
• Log P: 3.4358912
• Molar Refractivity: 136.7632 cm^3
• Polarizability: 51.005676 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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