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]propanamide

• ChemBase ID: 217521
• Molecular Formular: C30H26N4O7S
• Molecular Mass: 586.61504
• Monoisotopic Mass: 586.15222019
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ccc(S(=O)(=O)N)cc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C30H26N4O7S/c1-16(29(35)33-15-17-4-7-19(8-5-17)42(31,37)38)41-18-6-10-23-22(14-18)20-12-13-32-26-21-9-11-24(39-2)28(40-3)25(21)30(36)34(23)27(20)26/h4-14,16H,15H2,1-3H3,(H,33,35)(H2,31,37,38)
• InChIKey: FJTODIGQFYJPPI-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]propanamide
• 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]propanamide

Database IDs

• PubChem SID: 164273431
• PubChem CID: 16407532

CALCULATED PROPERTIES

• Acid pKa: 10.217051
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.4249496
• LogD (pH = 7.4): 2.4273734
• Log P: 2.4279978
• Molar Refractivity: 153.4198 cm^3
• Polarizability: 63.39261 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