(2S)-N-(3-methoxyphenyl)-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: 196355
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(OC)ccc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H30N4O4/c1-15(2)22(23(30)25-18-6-4-7-19(11-18)32-3)26-24(31)27-12-16-10-17(14-27)20-8-5-9-21(29)28(20)13-16/h4-9,11,15-17,22H,10,12-14H2,1-3H3,(H,25,30)(H,26,31)/t16-,17+,22+/m1/s1
• InChIKey: IWFLRMVAYVMQBI-JLHGSKIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164252265
• PubChem CID: 1800675

CALCULATED PROPERTIES

• Acid pKa: 12.972877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.431092
• LogD (pH = 7.4): 1.4310915
• Log P: 1.4310926
• Molar Refractivity: 124.3822 cm^3
• Polarizability: 46.256386 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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