N-hexyl-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: 203870
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCCCC)cccc1
• Canonical SMILES: CCCCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C27H30N4O3/c1-3-4-5-10-16-28-24(32)20-12-7-9-14-22(20)31-25(33)27(2)23-19(15-17-30(27)26(31)34)18-11-6-8-13-21(18)29-23/h6-9,11-14,29H,3-5,10,15-17H2,1-2H3,(H,28,32)/t27-/m0/s1
• InChIKey: LQRTZJKECWKFBX-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-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-hexyl-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: 164259780
• PubChem CID: 16400979

CALCULATED PROPERTIES

• Acid pKa: 14.061042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.37029
• LogD (pH = 7.4): 4.37029
• Log P: 4.37029
• Molar Refractivity: 131.0126 cm^3
• Polarizability: 50.98969 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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