N-(2,2-diphenylethyl)-2-[(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: 203594
• Molecular Formular: C35H30N4O3
• Molecular Mass: 554.6377
• Monoisotopic Mass: 554.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCC(c2ccccc2)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H30N4O3/c1-35-31-26(25-16-8-10-18-29(25)37-31)20-21-38(35)34(42)39(33(35)41)30-19-11-9-17-27(30)32(40)36-22-28(23-12-4-2-5-13-23)24-14-6-3-7-15-24/h2-19,28,37H,20-22H2,1H3,(H,36,40)/t35-/m0/s1
• InChIKey: IOEIQFUWACHCOL-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diphenylethyl)-2-[(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-(2,2-diphenylethyl)-2-[(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: 164259504
• PubChem CID: 6571289

CALCULATED PROPERTIES

• Acid pKa: 14.049449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6691647
• LogD (pH = 7.4): 5.6691647
• Log P: 5.6691647
• Molar Refractivity: 161.8712 cm^3
• Polarizability: 62.833435 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds