2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid

C40H41F3N2O11 — CID 59197345

About 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid

2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 59197345) has the molecular formula C40H41F3N2O11 and a molecular weight of 782.76 g/mol. Its IUPAC name is 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 59197345
• Molecular Formula: C40H41F3N2O11
• Molecular Weight: 782.76 g/mol
• Exact Mass: 782.27
• IUPAC Name: 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
• SMILES: CNc1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(NC(=O)C2CC(C(=O)O)C(C(C)=O)C2CC(=O)O)c1
• InChI: InChI=1S/C40H41F3N2O11/c1-23(46)36-30(22-34(47)48)31(21-32(36)38(51)52)37(50)45-33-20-27(44-2)10-7-25(33)16-19-55-35(49)15-6-24-4-11-29(12-5-24)56-39(53)26-8-13-28(14-9-26)54-18-3-17-40(41,42)43/h4-15,20,30-32,36,44H,3,16-19,21-22H2,1-2H3,(H,45,50)(H,47,48)(H,51,52)/b15-6+
• InChIKey: WTDIWHHSDJWMIM-GIDUJCDVSA-N
• XLogP: 6.42
• TPSA: 194.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.76
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 59197345) is 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is CNc1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(NC(=O)C2CC(C(=O)O)C(C(C)=O)C2CC(=O)O)c1.

What is the InChIKey of 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?

The InChIKey is WTDIWHHSDJWMIM-GIDUJCDVSA-N. The full InChI is InChI=1S/C40H41F3N2O11/c1-23(46)36-30(22-34(47)48)31(21-32(36)38(51)52)37(50)45-33-20-27(44-2)10-7-25(33)16-19-55-35(49)15-6-24-4-11-29(12-5-24)56-39(53)26-8-13-28(14-9-26)54-18-3-17-40(41,42)43/h4-15,20,30-32,36,44H,3,16-19,21-22H2,1-2H3,(H,45,50)(H,47,48)(H,51,52)/b15-6+.

What are the key properties of 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?

2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 782.76 g/mol, XLogP of 6.42, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-3-(carboxymethyl)-4-[[5-(methylamino)-2-[2-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59197345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).