N-(2-ethylhexyl)-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]benzamide

• ChemBase ID: 203206
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCC(CC)CCCC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCC(CNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC
• InChI: InChI=1S/C29H34N4O3/c1-4-6-10-19(5-2)18-30-26(34)20-11-9-12-21(17-20)33-27(35)29(3)25-23(15-16-32(29)28(33)36)22-13-7-8-14-24(22)31-25/h7-9,11-14,17,19,31H,4-6,10,15-16,18H2,1-3H3,(H,30,34)/t19?,29-/m0/s1
• InChIKey: VWNLQMFQMYJBOH-NEFVBLPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259116
• PubChem CID: 16400599

CALCULATED PROPERTIES

• Acid pKa: 14.392601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1798306
• LogD (pH = 7.4): 5.179831
• Log P: 5.179831
• Molar Refractivity: 140.0852 cm^3
• Polarizability: 54.673187 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds