N-(4-acetamidophenyl)-4-[(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: 202612
• Molecular Formular: C29H25N5O4
• Molecular Mass: 507.5399
• Monoisotopic Mass: 507.19065431
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(NC(=O)C)cc3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C29H25N5O4/c1-17(35)30-19-9-11-20(12-10-19)31-26(36)18-7-13-21(14-8-18)34-27(37)29(2)25-23(15-16-33(29)28(34)38)22-5-3-4-6-24(22)32-25/h3-14,32H,15-16H2,1-2H3,(H,30,35)(H,31,36)/t29-/m0/s1
• InChIKey: DNXQWMCZENSMJB-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-4-[(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-(4-acetamidophenyl)-4-[(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: 164258522
• PubChem CID: 16400256

CALCULATED PROPERTIES

• Acid pKa: 11.745901
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4125319
• LogD (pH = 7.4): 3.4125135
• Log P: 3.412532
• Molar Refractivity: 144.3584 cm^3
• Polarizability: 54.592247 Å^3
• Polar Surface Area: 114.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds