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}propanoic acid

• ChemBase ID: 218629
• Molecular Formular: C25H20N2O4
• Molecular Mass: 412.4373
• Monoisotopic Mass: 412.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)O)C)ccn4)cccc3
• Canonical SMILES: CC(=C)Cc1c(ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1)OC(C(=O)O)C
• InChI: InChI=1S/C25H20N2O4/c1-13(2)12-18-20(31-14(3)25(29)30)9-8-19-21(18)17-10-11-26-22-15-6-4-5-7-16(15)24(28)27(19)23(17)22/h4-11,14H,1,12H2,2-3H3,(H,29,30)
• InChIKey: FRWOKRGKIUVKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}propanoic acid
• IUPAC Traditional name: 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}propanoic acid

Database IDs

• PubChem SID: 164274539
• PubChem CID: 16408582

CALCULATED PROPERTIES

• Acid pKa: 4.0135674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.677589
• LogD (pH = 7.4): 1.0981699
• Log P: 3.8503907
• Molar Refractivity: 115.5733 cm^3
• Polarizability: 48.141182 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds