4-[(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: 203080
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)O)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H19N3O5/c1-22-18-15(16-11-14(30-2)7-8-17(16)23-18)9-10-24(22)21(29)25(20(22)28)13-5-3-12(4-6-13)19(26)27/h3-8,11,23H,9-10H2,1-2H3,(H,26,27)/t22-/m0/s1
• InChIKey: FCLKCJJMGRWDDZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(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: 4-[(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: 164258990
• PubChem CID: 6570986

CALCULATED PROPERTIES

• Acid pKa: 3.9990757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0724795
• LogD (pH = 7.4): -0.57675123
• Log P: 2.5828488
• Molar Refractivity: 107.6813 cm^3
• Polarizability: 41.964706 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds