methyl (5E)-5-({[2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)propyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 189260
• Molecular Formular: C25H34N2O8
• Molecular Mass: 490.54606
• Monoisotopic Mass: 490.23151606
• SMILES: C\1(=C\NC(CN/C=C\2/C(=O)C(C(CC2=O)(C)C)C(=O)OC)C)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C/NCC(N/C=C/2\C(=O)CC(C(C2=O)C(=O)OC)(C)C)C)/C(=O)CC1(C)C
• InChI: InChI=1S/C25H34N2O8/c1-13(27-12-15-17(29)9-25(4,5)19(21(15)31)23(33)35-7)10-26-11-14-16(28)8-24(2,3)18(20(14)30)22(32)34-6/h11-13,18-19,26-27H,8-10H2,1-7H3/b14-11+,15-12+
• InChIKey: ALRYJPRJFPKDTE-LCPPQYOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-5-({[2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)propyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5E)-5-({[2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)propyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164245170
• PubChem CID: 5902732

CALCULATED PROPERTIES

• Acid pKa: 8.932987
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.6012437
• LogD (pH = 7.4): 2.5888708
• Log P: 2.1347394
• Molar Refractivity: 126.0754 cm^3
• Polarizability: 49.051132 Å^3
• Polar Surface Area: 144.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E,Rotamers & Diastereomers
• Classification: Rare Derivatives of Natural Compounds