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]-N-(4-phenoxyphenyl)benzamide

• ChemBase ID: 202608
• Molecular Formular: C33H26N4O4
• Molecular Mass: 542.58394
• Monoisotopic Mass: 542.19540533
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C33H26N4O4/c1-33-29-27(26-9-5-6-10-28(26)35-29)19-20-36(33)32(40)37(31(33)39)23-15-11-21(12-16-23)30(38)34-22-13-17-25(18-14-22)41-24-7-3-2-4-8-24/h2-18,35H,19-20H2,1H3,(H,34,38)/t33-/m0/s1
• InChIKey: AOZRHCYBRAGBIK-XIFFEERXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-(4-phenoxyphenyl)benzamide
• IUPAC Traditional name: 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]-N-(4-phenoxyphenyl)benzamide

Database IDs

• PubChem SID: 164258518
• PubChem CID: 6570605

CALCULATED PROPERTIES

• Acid pKa: 11.6823015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.675109
• LogD (pH = 7.4): 5.6750875
• Log P: 5.675109
• Molar Refractivity: 155.7362 cm^3
• Polarizability: 60.047363 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds