ethyl 3-[2-({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)acetamido]benzoate

• ChemBase ID: 216917
• Molecular Formular: C29H21N3O5
• Molecular Mass: 491.49414
• Monoisotopic Mass: 491.14812079
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(C(=O)OCC)ccc1)ccn4)cccc3
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H21N3O5/c1-2-36-29(35)17-6-5-7-18(14-17)31-25(33)16-37-19-10-11-24-23(15-19)21-12-13-30-26-20-8-3-4-9-22(20)28(34)32(24)27(21)26/h3-15H,2,16H2,1H3,(H,31,33)
• InChIKey: AGKLRKMJMLUHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-({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)acetamido]benzoate
• IUPAC Traditional name: ethyl 3-[2-({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)acetamido]benzoate

Database IDs

• PubChem SID: 164272827
• PubChem CID: 16407081

CALCULATED PROPERTIES

• Acid pKa: 12.404213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.21907
• LogD (pH = 7.4): 4.221885
• Log P: 4.2219257
• Molar Refractivity: 137.5613 cm^3
• Polarizability: 55.687992 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds