N-[2-(4-methoxyphenyl)ethyl]-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: 203578
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCCc3ccc(cc3)OC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C30H28N4O4/c1-30-26-24(23-5-3-4-6-25(23)32-26)16-18-33(30)29(37)34(28(30)36)21-11-9-20(10-12-21)27(35)31-17-15-19-7-13-22(38-2)14-8-19/h3-14,32H,15-18H2,1-2H3,(H,31,35)/t30-/m0/s1
• InChIKey: QDOZWWOGKIQNSR-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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: 164259488
• PubChem CID: 6571285

CALCULATED PROPERTIES

• Acid pKa: 14.443942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0127163
• LogD (pH = 7.4): 4.0127163
• Log P: 4.0127163
• Molar Refractivity: 143.7678 cm^3
• Polarizability: 55.731316 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds