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

C41H41F5N2O11 — CID 59539788

IUPAC2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCNc1cc(NC(=O)C2CC(CC(=O)O)C(C(C)=O)C2C(=O)O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H41F5N2O11/c1-23(49)35-27(21-33(50)51)20-31(36(35)38(54)55)37(53)48-28-10-7-25(32(22-28)47-2)16-19-58-34(52)15-6-24-4-11-30(12-5-24)59-39(56)26-8-13-29(14-9-26)57-18-3-17-40(42,43)41(44,45)46/h4-15,22,27,31,35-36,47H,3,16-21H2,1-2H3,(H,48,53)(H,50,51)(H,54,55)/b15-6+
InChIKeyOUQHGQOGNISUNZ-GIDUJCDVSA-N
MW832.77 g/mol
LogP7.06
Rot. Bonds19

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

2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 59539788) has the molecular formula C41H41F5N2O11 and a molecular weight of 832.77 g/mol. Its IUPAC name is 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID59539788
Molecular FormulaC41H41F5N2O11
Molecular Weight832.77 g/mol
Exact Mass832.26
IUPAC Name2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCNc1cc(NC(=O)C2CC(CC(=O)O)C(C(C)=O)C2C(=O)O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H41F5N2O11/c1-23(49)35-27(21-33(50)51)20-31(36(35)38(54)55)37(53)48-28-10-7-25(32(22-28)47-2)16-19-58-34(52)15-6-24-4-11-30(12-5-24)59-39(56)26-8-13-29(14-9-26)57-18-3-17-40(42,43)41(44,45)46/h4-15,22,27,31,35-36,47H,3,16-21H2,1-2H3,(H,48,53)(H,50,51)(H,54,55)/b15-6+
InChIKeyOUQHGQOGNISUNZ-GIDUJCDVSA-N
XLogP7.06
TPSA194.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.77
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 59539788) is 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is CNc1cc(NC(=O)C2CC(CC(=O)O)C(C(C)=O)C2C(=O)O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is OUQHGQOGNISUNZ-GIDUJCDVSA-N. The full InChI is InChI=1S/C41H41F5N2O11/c1-23(49)35-27(21-33(50)51)20-31(36(35)38(54)55)37(53)48-28-10-7-25(32(22-28)47-2)16-19-58-34(52)15-6-24-4-11-30(12-5-24)59-39(56)26-8-13-29(14-9-26)57-18-3-17-40(42,43)41(44,45)46/h4-15,22,27,31,35-36,47H,3,16-21H2,1-2H3,(H,48,53)(H,50,51)(H,54,55)/b15-6+.
What are the key properties of 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 832.77 g/mol, XLogP of 7.06, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(carboxymethyl)-5-[[3-(methylamino)-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59539788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).