N-(4-butoxyphenyl)-2-[(2S)-12-methoxy-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: 212089
• Molecular Formular: C32H32N4O5
• Molecular Mass: 552.62028
• Monoisotopic Mass: 552.23727014
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)Nc2ccc(cc2)OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C32H32N4O5/c1-4-5-18-41-21-12-10-20(11-13-21)33-29(37)24-8-6-7-9-27(24)36-30(38)32(2)28-23(16-17-35(32)31(36)39)25-19-22(40-3)14-15-26(25)34-28/h6-15,19,34H,4-5,16-18H2,1-3H3,(H,33,37)/t32-/m0/s1
• InChIKey: ZHOOSJDPTVLFHB-YTTGMZPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-2-[(2S)-12-methoxy-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-(4-butoxyphenyl)-2-[(2S)-12-methoxy-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: 164267999
• PubChem CID: 16404244

CALCULATED PROPERTIES

• Acid pKa: 11.408951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.1833777
• LogD (pH = 7.4): 5.1833377
• Log P: 5.183378
• Molar Refractivity: 156.2954 cm^3
• Polarizability: 60.27388 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds