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-(1-phenylethyl)benzamide

• ChemBase ID: 203898
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC(c3ccccc3)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC(c1ccccc1)C
• InChI: InChI=1S/C29H26N4O3/c1-18(19-9-4-3-5-10-19)30-26(34)20-11-8-12-21(17-20)33-27(35)29(2)25-23(15-16-32(29)28(33)36)22-13-6-7-14-24(22)31-25/h3-14,17-18,31H,15-16H2,1-2H3,(H,30,34)/t18?,29-/m0/s1
• InChIKey: IQBKAFUCEILPNO-MPRLKSRNSA-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-(1-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-(1-phenylethyl)benzamide

Database IDs

• PubChem SID: 164259808
• PubChem CID: 16400993

CALCULATED PROPERTIES

• Acid pKa: 14.449226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.298301
• LogD (pH = 7.4): 4.2983017
• Log P: 4.2983017
• Molar Refractivity: 136.9684 cm^3
• Polarizability: 53.217247 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