(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-N-{2-[(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]ethyl}-3-phenylprop-2-enamide

• ChemBase ID: 182579
• Molecular Formular: C42H46N4O6
• Molecular Mass: 702.83784
• Monoisotopic Mass: 702.34173521
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)NCCNC(=O)/C(=C\c1ccccc1)/NC(=O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)N/C(=C/c1ccccc1)/C(=O)NCCNC(=O)/C(=C\c1ccccc1)/NC(=O)c1ccc(cc1)OCC(C)C)C
• InChI: InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25+,38-26+
• InChIKey: MCCOCPLSPAXBKR-USKKBRKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-N-{2-[(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]ethyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-N-{2-[(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]ethyl}-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164238489
• PubChem CID: 5843358

CALCULATED PROPERTIES

• Acid pKa: 12.994926
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 6.1417346
• LogD (pH = 7.4): 6.141742
• Log P: 6.141743
• Molar Refractivity: 205.4818 cm^3
• Polarizability: 77.66737 Å^3
• Polar Surface Area: 134.86 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds