5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid

C60H58F6N2O14 — CID 58193603

IUPAC5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OCCCC(F)(F)F)cc2)(COC(=O)/C=C/c2ccc(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)/b25-11+,26-12+
InChIKeyWXMFYPHUEWTLJY-KOZSXFMUSA-N
MW1145.11 g/mol
LogP10.78
Rot. Bonds28

About 5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid

5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid (PubChem CID 58193603) 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-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
PubChem CID58193603
Molecular FormulaC60H58F6N2O14
Molecular Weight1145.11 g/mol
Exact Mass1144.38
IUPAC Name5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OCCCC(F)(F)F)cc2)(COC(=O)/C=C/c2ccc(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)/b25-11+,26-12+
InChIKeyWXMFYPHUEWTLJY-KOZSXFMUSA-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-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid with MolForge

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Related Compounds

Dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate
CID 54060288
2-[[4-[4-[2-[4-[4-[(2-Carboxy-5-ethenylbenzoyl)amino]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]carbamoyl]-4-ethenylbenzoic acid
CID 57582663
2-[[4-[4-[2-[4-[4-[(2-Carboxy-5-ethenylbenzoyl)amino]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]carbamoyl]-5-ethenylbenzoic acid
CID 57582750
2-[[4-[4-[2-[4-[4-[(2-Carboxy-4-ethenylbenzoyl)amino]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]carbamoyl]-5-ethenylbenzoic acid
CID 57582765
3-[[5-[2-[3-[[4-(4-Acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57764172
3-[[5-[2-[3-[[4-[4-[[5-[2-[3-[(3-Carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57764175
[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 58193568
5-[[3-amino-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 58193570
[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate
CID 58193574
2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
CID 58193584
2-[[3-amino-5-[6-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
CID 58193602
2-formyl-4-[[3-(methylamino)-5-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 58193609

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The IUPAC name of 5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid (CID 58193603) is 5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The canonical SMILES for 5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid is Nc1ccc(CC(COC(=O)/C=C/c2ccc(OCCCC(F)(F)F)cc2)(COC(=O)/C=C/c2ccc(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-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The InChIKey is WXMFYPHUEWTLJY-KOZSXFMUSA-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)/b25-11+,26-12+.
What are the key properties of 5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]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-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 58193603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).