N-(2-hydroxy-2-phenylethyl)-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)acetamide

• ChemBase ID: 216966
• Molecular Formular: C28H21N3O4
• Molecular Mass: 463.48404
• Monoisotopic Mass: 463.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCC(c1ccccc1)O)ccn4)cccc3
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H21N3O4/c32-24(17-6-2-1-3-7-17)15-30-25(33)16-35-18-10-11-23-22(14-18)20-12-13-29-26-19-8-4-5-9-21(19)28(34)31(23)27(20)26/h1-14,24,32H,15-16H2,(H,30,33)
• InChIKey: GGVWCRUTWHSYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-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)acetamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-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)acetamide

Database IDs

• PubChem SID: 164272876
• PubChem CID: 16407118

CALCULATED PROPERTIES

• Acid pKa: 13.701207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.935355
• LogD (pH = 7.4): 2.938174
• Log P: 2.9382102
• Molar Refractivity: 129.8041 cm^3
• Polarizability: 53.76991 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds