N-(butan-2-yl)-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)acetamide

• ChemBase ID: 216978
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC(CC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCC(NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C26H25N3O5/c1-5-14(2)28-21(30)13-34-15-6-8-19-18(12-15)16-10-11-27-23-17-7-9-20(32-3)25(33-4)22(17)26(31)29(19)24(16)23/h6-12,14H,5,13H2,1-4H3,(H,28,30)
• InChIKey: QFKROVVZMIOOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-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)acetamide
• 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-(sec-butyl)acetamide

Database IDs

• PubChem SID: 164272888
• PubChem CID: 16407128

CALCULATED PROPERTIES

• Acid pKa: 14.985164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8215716
• LogD (pH = 7.4): 2.8245964
• Log P: 2.824635
• Molar Refractivity: 125.8468 cm^3
• Polarizability: 52.238228 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