N-[2-(2-hydroxyethoxy)ethyl]-2-{[6-(2-methylprop-2-en-1-yl)-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}acetamide

• ChemBase ID: 217992
• Molecular Formular: C28H27N3O5
• Molecular Mass: 485.53108
• Monoisotopic Mass: 485.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCOCCO)ccn4)cccc3
• Canonical SMILES: OCCOCCNC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H27N3O5/c1-17(2)15-21-23(36-16-24(33)29-11-13-35-14-12-32)8-7-22-25(21)20-9-10-30-26-18-5-3-4-6-19(18)28(34)31(22)27(20)26/h3-10,32H,1,11-16H2,2H3,(H,29,33)
• InChIKey: WOUWISIIRSBRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-hydroxyethoxy)ethyl]-2-{[6-(2-methylprop-2-en-1-yl)-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}acetamide
• IUPAC Traditional name: N-[2-(2-hydroxyethoxy)ethyl]-2-{[6-(2-methylprop-2-en-1-yl)-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}acetamide

Database IDs

• PubChem SID: 164273902
• PubChem CID: 16407978

CALCULATED PROPERTIES

• Acid pKa: 14.759206
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.446055
• LogD (pH = 7.4): 2.4488904
• Log P: 2.4489267
• Molar Refractivity: 135.1341 cm^3
• Polarizability: 55.64522 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds