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]-N-(2-phenylethyl)benzamide

• ChemBase ID: 203416
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCc3ccccc3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCc1ccccc1
• InChI: InChI=1S/C29H26N4O3/c1-29-25-23(22-12-5-6-13-24(22)31-25)15-17-32(29)28(36)33(27(29)35)21-11-7-10-20(18-21)26(34)30-16-14-19-8-3-2-4-9-19/h2-13,18,31H,14-17H2,1H3,(H,30,34)/t29-/m0/s1
• InChIKey: KACIGARGOZJMMJ-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 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]-N-(2-phenylethyl)benzamide

Database IDs

• PubChem SID: 164259326
• PubChem CID: 6571178

CALCULATED PROPERTIES

• Acid pKa: 14.392037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1703877
• LogD (pH = 7.4): 4.1703877
• Log P: 4.1703877
• Molar Refractivity: 137.3046 cm^3
• Polarizability: 53.219814 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds