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-methylpropyl)propanamide

• ChemBase ID: 217571
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCC(C)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCC(C)C)C
• InChI: InChI=1S/C27H27N3O5/c1-14(2)13-29-26(31)15(3)35-16-6-8-20-19(12-16)17-10-11-28-23-18-7-9-21(33-4)25(34-5)22(18)27(32)30(20)24(17)23/h6-12,14-15H,13H2,1-5H3,(H,29,31)
• InChIKey: PYXHFCZNTQYXHZ-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-methylpropyl)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-(2-methylpropyl)propanamide

Database IDs

• PubChem SID: 164273481
• PubChem CID: 16407571

CALCULATED PROPERTIES

• Acid pKa: 15.086112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3387563
• LogD (pH = 7.4): 3.3417587
• Log P: 3.341797
• Molar Refractivity: 130.3935 cm^3
• Polarizability: 54.083206 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds