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]-N-(4-methoxyphenyl)benzamide

• ChemBase ID: 203585
• Molecular Formular: C29H26N4O5
• Molecular Mass: 510.54054
• Monoisotopic Mass: 510.19031995
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(cc3)OC)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C29H26N4O5/c1-29-25-22(23-16-21(38-3)12-13-24(23)31-25)14-15-32(29)28(36)33(27(29)35)19-8-4-17(5-9-19)26(34)30-18-6-10-20(37-2)11-7-18/h4-13,16,31H,14-15H2,1-3H3,(H,30,34)/t29-/m0/s1
• InChIKey: SWGPVFNWKNBBSZ-LJAQVGFWSA-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]-N-(4-methoxyphenyl)benzamide
• 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]-N-(4-methoxyphenyl)benzamide

Database IDs

• PubChem SID: 164259495
• PubChem CID: 6571287

CALCULATED PROPERTIES

• Acid pKa: 11.813295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8594792
• LogD (pH = 7.4): 3.8594635
• Log P: 3.8594792
• Molar Refractivity: 142.4218 cm^3
• Polarizability: 54.748577 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds