2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

• ChemBase ID: 203529
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)O)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H19N3O5/c1-22-18-13(15-11-12(30-2)7-8-16(15)23-18)9-10-24(22)21(29)25(20(22)28)17-6-4-3-5-14(17)19(26)27/h3-8,11,23H,9-10H2,1-2H3,(H,26,27)/t22-/m0/s1
• InChIKey: NNTRRDQQBLWAIM-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid
• IUPAC Traditional name: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

Database IDs

• PubChem SID: 164259439
• PubChem CID: 6571254

CALCULATED PROPERTIES

• Acid pKa: 3.3172565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41638207
• LogD (pH = 7.4): -0.83953977
• Log P: 2.5828488
• Molar Refractivity: 107.6813 cm^3
• Polarizability: 41.967068 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds