2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

C44H45F5N2O13 — CID 76720989

About 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 76720989) has the molecular formula C44H45F5N2O13 and a molecular weight of 904.83 g/mol. Its IUPAC name is 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
• PubChem CID: 76720989
• Molecular Formula: C44H45F5N2O13
• Molecular Weight: 904.83 g/mol
• Exact Mass: 904.28
• IUPAC Name: 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
• SMILES: CNc1cc(NC(=O)C2C(C(=O)O)C(C(C)=O)C2C(=O)O)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C44H45F5N2O13/c1-25(52)34-36(39(55)56)35(37(34)40(57)58)38(54)51-30-23-28(22-29(24-30)50-2)41(59)63-20-6-4-3-5-19-62-33(53)17-10-26-8-13-32(14-9-26)64-42(60)27-11-15-31(16-12-27)61-21-7-18-43(45,46)44(47,48)49/h8-17,22-24,34-37,50H,3-7,18-21H2,1-2H3,(H,51,54)(H,55,56)(H,57,58)
• InChIKey: CPZRBIWIPIUUOL-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.83
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?

The IUPAC name of 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 76720989) is 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.

What is the SMILES notation for 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?

The canonical SMILES for 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is CNc1cc(NC(=O)C2C(C(=O)O)C(C(C)=O)C2C(=O)O)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?

The InChIKey is CPZRBIWIPIUUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F5N2O13/c1-25(52)34-36(39(55)56)35(37(34)40(57)58)38(54)51-30-23-28(22-29(24-30)50-2)41(59)63-20-6-4-3-5-19-62-33(53)17-10-26-8-13-32(14-9-26)64-42(60)27-11-15-31(16-12-27)61-21-7-18-43(45,46)44(47,48)49/h8-17,22-24,34-37,50H,3-7,18-21H2,1-2H3,(H,51,54)(H,55,56)(H,57,58).

What are the key properties of 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?

2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 904.83 g/mol, XLogP of 7.45, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-4-[[3-(methylamino)-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 76720989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).