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-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase ID: 217566
• Molecular Formular: C30H26N4O7S
• Molecular Mass: 586.61504
• Monoisotopic Mass: 586.15222019
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C30H26N4O7S/c1-39-24-10-8-21-26(29(24)40-2)30(36)34-23-9-5-18(15-22(23)20-12-14-33-27(21)28(20)34)41-16-25(35)32-13-11-17-3-6-19(7-4-17)42(31,37)38/h3-10,12,14-15H,11,13,16H2,1-2H3,(H,32,35)(H2,31,37,38)
• InChIKey: VJQJPGNKJCLDSW-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-[2-(4-sulfamoylphenyl)ethyl]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-[2-(4-sulfamoylphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164273476
• PubChem CID: 16407567

CALCULATED PROPERTIES

• Acid pKa: 10.223793
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.144824
• LogD (pH = 7.4): 2.1472793
• Log P: 2.1478946
• Molar Refractivity: 153.6809 cm^3
• Polarizability: 63.39474 Å^3
• Polar Surface Area: 151.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds