2-[(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-(2-phenylethyl)benzamide

• ChemBase ID: 202270
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCc2ccccc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H28N4O4/c1-30-26-21(23-18-20(38-2)12-13-24(23)32-26)15-17-33(30)29(37)34(28(30)36)25-11-7-6-10-22(25)27(35)31-16-14-19-8-4-3-5-9-19/h3-13,18,32H,14-17H2,1-2H3,(H,31,35)/t30-/m0/s1
• InChIKey: SNNOFKBSLWMTKG-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(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-(2-phenylethyl)benzamide
• IUPAC Traditional name: 2-[(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-(2-phenylethyl)benzamide

Database IDs

• PubChem SID: 164258180
• PubChem CID: 6570402

CALCULATED PROPERTIES

• Acid pKa: 14.0838585
• 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: 55.73359 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds