N-[2-(4-methoxyphenyl)ethyl]-3-[(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: 202379
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCc3ccc(cc3)OC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C30H28N4O4/c1-30-26-24(23-8-3-4-9-25(23)32-26)15-17-33(30)29(37)34(28(30)36)21-7-5-6-20(18-21)27(35)31-16-14-19-10-12-22(38-2)13-11-19/h3-13,18,32H,14-17H2,1-2H3,(H,31,35)/t30-/m0/s1
• InChIKey: IXUBBVPYSFNWQR-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-3-[(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]-3-[(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: 164258289
• PubChem CID: 6570476

CALCULATED PROPERTIES

• Acid pKa: 14.392037
• 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: 55.73125 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