5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid

C39H37F5N2O11 — CID 76720972

IUPAC5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
SMILESNc1cc(NC(=O)C2CC(CC(=O)O)C(C=O)C2C(=O)O)ccc1CCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H37F5N2O11/c40-38(41,39(42,43)44)15-1-16-55-27-11-6-24(7-12-27)37(54)57-28-9-2-22(3-10-28)4-13-33(50)56-17-14-23-5-8-26(20-31(23)45)46-35(51)29-18-25(19-32(48)49)30(21-47)34(29)36(52)53/h2-13,20-21,25,29-30,34H,1,14-19,45H2,(H,46,51)(H,48,49)(H,52,53)
InChIKeyYJRGHPXXSUOOSQ-UHFFFAOYSA-N
MW804.72 g/mol
LogP6.21
Rot. Bonds18

About 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid

5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid (PubChem CID 76720972) has the molecular formula C39H37F5N2O11 and a molecular weight of 804.72 g/mol. Its IUPAC name is 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
PubChem CID76720972
Molecular FormulaC39H37F5N2O11
Molecular Weight804.72 g/mol
Exact Mass804.23
IUPAC Name5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
SMILESNc1cc(NC(=O)C2CC(CC(=O)O)C(C=O)C2C(=O)O)ccc1CCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H37F5N2O11/c40-38(41,39(42,43)44)15-1-16-55-27-11-6-24(7-12-27)37(54)57-28-9-2-22(3-10-28)4-13-33(50)56-17-14-23-5-8-26(20-31(23)45)46-35(51)29-18-25(19-32(48)49)30(21-47)34(29)36(52)53/h2-13,20-21,25,29-30,34H,1,14-19,45H2,(H,46,51)(H,48,49)(H,52,53)
InChIKeyYJRGHPXXSUOOSQ-UHFFFAOYSA-N
XLogP6.21
TPSA208.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.72
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
CID 76720995
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
[4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 162585092
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 89404480
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
CID 77222393
[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
CID 90373399
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591

Frequently Asked Questions

What is the IUPAC name of 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The IUPAC name of 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid (CID 76720972) is 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The canonical SMILES for 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid is Nc1cc(NC(=O)C2CC(CC(=O)O)C(C=O)C2C(=O)O)ccc1CCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
The InChIKey is YJRGHPXXSUOOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F5N2O11/c40-38(41,39(42,43)44)15-1-16-55-27-11-6-24(7-12-27)37(54)57-28-9-2-22(3-10-28)4-13-33(50)56-17-14-23-5-8-26(20-31(23)45)46-35(51)29-18-25(19-32(48)49)30(21-47)34(29)36(52)53/h2-13,20-21,25,29-30,34H,1,14-19,45H2,(H,46,51)(H,48,49)(H,52,53).
What are the key properties of 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid?
5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid has a molecular weight of 804.72 g/mol, XLogP of 6.21, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 76720972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).