N-benzyl-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: 202558
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCc3ccccc3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCc1ccccc1
• InChI: InChI=1S/C28H24N4O3/c1-28-24-22(21-9-5-6-10-23(21)30-24)15-16-31(28)27(35)32(26(28)34)20-13-11-19(12-14-20)25(33)29-17-18-7-3-2-4-8-18/h2-14,30H,15-17H2,1H3,(H,29,33)/t28-/m0/s1
• InChIKey: BSVYUCDHCVVFGL-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164258468
• PubChem CID: 6570578

CALCULATED PROPERTIES

• Acid pKa: 14.42738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8817265
• LogD (pH = 7.4): 3.8817265
• Log P: 3.8817265
• Molar Refractivity: 132.5496 cm^3
• Polarizability: 51.374374 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds