N-(3,4-dimethylphenyl)-2-[(2S)-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]benzamide

• ChemBase ID: 210381
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)Nc2cc(c(cc2)C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C29H26N4O3/c1-17-12-13-19(16-18(17)2)30-26(34)22-9-5-7-11-24(22)33-27(35)29(3)25-21(14-15-32(29)28(33)36)20-8-4-6-10-23(20)31-25/h4-13,16,31H,14-15H2,1-3H3,(H,30,34)/t29-/m0/s1
• InChIKey: PJIPWTUMBQXZGP-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-[(2S)-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]benzamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-[(2S)-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]benzamide

Database IDs

• PubChem SID: 164266291
• PubChem CID: 16403269

CALCULATED PROPERTIES

• Acid pKa: 12.051013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2016644
• LogD (pH = 7.4): 5.2016554
• Log P: 5.2016644
• Molar Refractivity: 139.5778 cm^3
• Polarizability: 53.25008 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds