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

• ChemBase ID: 190011
• Molecular Formular: C31H46N2O8
• Molecular Mass: 574.70554
• Monoisotopic Mass: 574.32541644
• SMILES: C\1(=C(/NC(CN/C(=C/2\C(=O)C(C(CC2=O)(C)C)C(=O)OC)/CCC)C)\CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C/1\C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NCC(N/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/CCC)C
• InChI: InChI=1S/C31H46N2O8/c1-10-12-18(22-20(34)14-30(4,5)24(26(22)36)28(38)40-8)32-16-17(3)33-19(13-11-2)23-21(35)15-31(6,7)25(27(23)37)29(39)41-9/h17,24-25,32-33H,10-16H2,1-9H3/b22-18-,23-19-
• InChIKey: ZEQTYYKGWIBESH-RSFSRFMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245921
• PubChem CID: 2878693

CALCULATED PROPERTIES

• Acid pKa: 9.02551
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.680129
• LogD (pH = 7.4): 4.6701226
• Log P: 4.2136
• Molar Refractivity: 155.9636 cm^3
• Polarizability: 60.04064 Å^3
• Polar Surface Area: 144.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds