1-(2-{7-methoxy-6-[(1E)-[(E)-2-{[4-methoxy-6-(2-{methyl[(propan-2-yl)carbamoyl]amino}ethyl)-2H-1,3-benzodioxol-5-yl]methylidene}hydrazin-1-ylidene]methyl]-2H-1,3-benzodioxol-5-yl}ethyl)-1-methyl-3-(propan-2-yl)urea

• ChemBase ID: 212195
• Molecular Formular: C32H44N6O8
• Molecular Mass: 640.72716
• Monoisotopic Mass: 640.3220624
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)NC(C)C)C)/C=N/N=C/c1c(c2c(cc1CCN(C(=O)NC(C)C)C)OCO2)OC)OC
• Canonical SMILES: COc1c(/C=N/N=C/c2c(CCN(C(=O)NC(C)C)C)cc3c(c2OC)OCO3)c(CCN(C(=O)NC(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C32H44N6O8/c1-19(2)35-31(39)37(5)11-9-21-13-25-29(45-17-43-25)27(41-7)23(21)15-33-34-16-24-22(10-12-38(6)32(40)36-20(3)4)14-26-30(28(24)42-8)46-18-44-26/h13-16,19-20H,9-12,17-18H2,1-8H3,(H,35,39)(H,36,40)/b33-15+,34-16+
• InChIKey: DYULCHCSOUOIJQ-KXJQYHRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{7-methoxy-6-[(1E)-[(E)-2-{[4-methoxy-6-(2-{methyl[(propan-2-yl)carbamoyl]amino}ethyl)-2H-1,3-benzodioxol-5-yl]methylidene}hydrazin-1-ylidene]methyl]-2H-1,3-benzodioxol-5-yl}ethyl)-1-methyl-3-(propan-2-yl)urea
• IUPAC Traditional name: 3-isopropyl-1-(2-{6-[(1E)-[(E)-2-[(6-{2-[(isopropylcarbamoyl)(methyl)amino]ethyl}-4-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]hydrazin-1-ylidene]methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-1-methylurea

Database IDs

• PubChem SID: 164268105
• PubChem CID: 9687051

CALCULATED PROPERTIES

• Acid pKa: 14.257206
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 2.6123142
• LogD (pH = 7.4): 2.6123142
• Log P: 2.6123145
• Molar Refractivity: 172.8778 cm^3
• Polarizability: 65.56634 Å^3
• Polar Surface Area: 144.78 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds