5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid

C60H58F6N2O14 — CID 76720996

IUPAC5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
SMILESNc1ccc(CC(COC(=O)C=Cc2ccc(OCCCC(F)(F)F)cc2)(COC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)Cc2ccc(NC(=O)C3CC(CC(=O)O)C(C=O)C3C(=O)O)cc2)cc1
InChIInChI=1S/C60H58F6N2O14/c61-59(62,63)27-1-29-78-46-19-7-38(8-20-46)11-25-52(72)80-36-58(33-40-3-15-44(67)16-4-40,34-41-5-17-45(18-6-41)68-55(74)49-31-43(32-51(70)71)50(35-69)54(49)56(75)76)37-81-53(73)26-12-39-9-21-48(22-10-39)82-57(77)42-13-23-47(24-14-42)79-30-2-28-60(64,65)66/h3-26,35,43,49-50,54H,1-2,27-34,36-37,67H2,(H,68,74)(H,70,71)(H,75,76)
InChIKeyWXMFYPHUEWTLJY-UHFFFAOYSA-N
MW1145.11 g/mol
LogP10.78
Rot. Bonds28

About 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid

5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid (PubChem CID 76720996) has the molecular formula C60H58F6N2O14 and a molecular weight of 1145.11 g/mol. Its IUPAC name is 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
PubChem CID76720996
Molecular FormulaC60H58F6N2O14
Molecular Weight1145.11 g/mol
Exact Mass1144.38
IUPAC Name5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
SMILESNc1ccc(CC(COC(=O)C=Cc2ccc(OCCCC(F)(F)F)cc2)(COC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)Cc2ccc(NC(=O)C3CC(CC(=O)O)C(C=O)C3C(=O)O)cc2)cc1
InChIInChI=1S/C60H58F6N2O14/c61-59(62,63)27-1-29-78-46-19-7-38(8-20-46)11-25-52(72)80-36-58(33-40-3-15-44(67)16-4-40,34-41-5-17-45(18-6-41)68-55(74)49-31-43(32-51(70)71)50(35-69)54(49)56(75)76)37-81-53(73)26-12-39-9-21-48(22-10-39)82-57(77)42-13-23-47(24-14-42)79-30-2-28-60(64,65)66/h3-26,35,43,49-50,54H,1-2,27-34,36-37,67H2,(H,68,74)(H,70,71)(H,75,76)
InChIKeyWXMFYPHUEWTLJY-UHFFFAOYSA-N
XLogP10.78
TPSA244.15 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.11
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The IUPAC name of 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid (CID 76720996) is 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The canonical SMILES for 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid is Nc1ccc(CC(COC(=O)C=Cc2ccc(OCCCC(F)(F)F)cc2)(COC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)Cc2ccc(NC(=O)C3CC(CC(=O)O)C(C=O)C3C(=O)O)cc2)cc1.
What is the InChIKey of 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The InChIKey is WXMFYPHUEWTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58F6N2O14/c61-59(62,63)27-1-29-78-46-19-7-38(8-20-46)11-25-52(72)80-36-58(33-40-3-15-44(67)16-4-40,34-41-5-17-45(18-6-41)68-55(74)49-31-43(32-51(70)71)50(35-69)54(49)56(75)76)37-81-53(73)26-12-39-9-21-48(22-10-39)82-57(77)42-13-23-47(24-14-42)79-30-2-28-60(64,65)66/h3-26,35,43,49-50,54H,1-2,27-34,36-37,67H2,(H,68,74)(H,70,71)(H,75,76).
What are the key properties of 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid has a molecular weight of 1145.11 g/mol, XLogP of 10.78, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(4-aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 76720996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).