(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}pentanamide

• ChemBase ID: 209302
• Molecular Formular: C26H33ClN4O5
• Molecular Mass: 517.01702
• Monoisotopic Mass: 516.21394786
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4OC)OC)Cl)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC(C)C)Cl
• InChI: InChI=1S/C26H33ClN4O5/c1-15(2)8-20(25(33)28-19-10-18(27)22(35-3)11-23(19)36-4)29-26(34)30-12-16-9-17(14-30)21-6-5-7-24(32)31(21)13-16/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,28,33)(H,29,34)/t16-,17+,20+/m1/s1
• InChIKey: MECMKPWWZQRFON-UWVAXJGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}pentanamide
• IUPAC Traditional name: (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]pentanamide

Database IDs

• PubChem SID: 164265212
• PubChem CID: 1786149

CALCULATED PROPERTIES

• Acid pKa: 11.991869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2440805
• LogD (pH = 7.4): 2.2440703
• Log P: 2.244081
• Molar Refractivity: 140.3282 cm^3
• Polarizability: 52.549347 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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