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

• ChemBase ID: 196544
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)C)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(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/C24H30N4O3/c1-15(2)22(23(30)25-19-9-7-16(3)8-10-19)26-24(31)27-12-17-11-18(14-27)20-5-4-6-21(29)28(20)13-17/h4-10,15,17-18,22H,11-14H2,1-3H3,(H,25,30)(H,26,31)/t17-,18+,22+/m1/s1
• InChIKey: AAXSISKHQNPNNR-FGSXEWAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-N-(4-methylphenyl)-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)-3-methyl-N-(4-methylphenyl)-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: 164252454
• PubChem CID: 1801129

CALCULATED PROPERTIES

• Acid pKa: 13.57606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1021848
• LogD (pH = 7.4): 2.102185
• Log P: 2.1021852
• Molar Refractivity: 122.9602 cm^3
• Polarizability: 45.487576 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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