[(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid

C27H49N2O6P — CID 167145589

IUPAC[(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid
SMILESCC(C)(C)C1CC(=O)N(CCNC(=O)CCCCCCCCCCCCCC/C=C/P(=O)(O)O)C1=O
InChIInChI=1S/C27H49N2O6P/c1-27(2,3)23-22-25(31)29(26(23)32)20-19-28-24(30)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-36(33,34)35/h17,21,23H,4-16,18-20,22H2,1-3H3,(H,28,30)(H2,33,34,35)/b21-17+
InChIKeyFQIIKSCMYHCNAX-HEHNFIMWSA-N
MW528.67 g/mol
LogP5.68
Rot. Bonds19

About [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid

[(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid (PubChem CID 167145589) has the molecular formula C27H49N2O6P and a molecular weight of 528.67 g/mol. Its IUPAC name is [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid
PubChem CID167145589
Molecular FormulaC27H49N2O6P
Molecular Weight528.67 g/mol
Exact Mass528.33
IUPAC Name[(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid
SMILESCC(C)(C)C1CC(=O)N(CCNC(=O)CCCCCCCCCCCCCC/C=C/P(=O)(O)O)C1=O
InChIInChI=1S/C27H49N2O6P/c1-27(2,3)23-22-25(31)29(26(23)32)20-19-28-24(30)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-36(33,34)35/h17,21,23H,4-16,18-20,22H2,1-3H3,(H,28,30)(H2,33,34,35)/b21-17+
InChIKeyFQIIKSCMYHCNAX-HEHNFIMWSA-N
XLogP5.68
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 162456959
3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide
CID 145127897
2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 154623597
18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid
CID 164802056
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-7-methyloctanamide
CID 146319764
3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione
CID 134402061
3-tert-butyl-1-[6-[(3R)-3-tert-butylpyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2,5-dione
CID 134402052
3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethyl]propanamide
CID 58242326
3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
CID 134403475
3-[2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]butanamide
CID 130193048
3-tert-butyl-1-(3-oxoheptyl)pyrrolidine-2,5-dione
CID 58051575
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(3-oxobutyl)hexanamide
CID 122596559

Frequently Asked Questions

What is the IUPAC name of [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid?
The IUPAC name of [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid (CID 167145589) is [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid is CC(C)(C)C1CC(=O)N(CCNC(=O)CCCCCCCCCCCCCC/C=C/P(=O)(O)O)C1=O.
What is the InChIKey of [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid?
The InChIKey is FQIIKSCMYHCNAX-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H49N2O6P/c1-27(2,3)23-22-25(31)29(26(23)32)20-19-28-24(30)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-36(33,34)35/h17,21,23H,4-16,18-20,22H2,1-3H3,(H,28,30)(H2,33,34,35)/b21-17+.
What are the key properties of [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid?
[(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid has a molecular weight of 528.67 g/mol, XLogP of 5.68, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-17-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-17-oxoheptadec-1-enyl]phosphonic acid is sourced from PubChem (CID 167145589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).