2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 217505
• Molecular Formular: C29H24N4O7S
• Molecular Mass: 572.58846
• Monoisotopic Mass: 572.13657013
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ccc(S(=O)(=O)N)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C29H24N4O7S/c1-38-23-10-8-20-25(28(23)39-2)29(35)33-22-9-5-17(13-21(22)19-11-12-31-26(20)27(19)33)40-15-24(34)32-14-16-3-6-18(7-4-16)41(30,36)37/h3-13H,14-15H2,1-2H3,(H,32,34)(H2,30,36,37)
• InChIKey: XFWYLOXKJJUBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[(4-sulfamoylphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164273415
• PubChem CID: 16407519

CALCULATED PROPERTIES

• Acid pKa: 10.2170925
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.8561628
• LogD (pH = 7.4): 1.8586091
• Log P: 1.8592335
• Molar Refractivity: 148.9259 cm^3
• Polarizability: 61.55095 Å^3
• Polar Surface Area: 151.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds