10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid

C31H52FN2O9P — CID 165070516

IUPAC10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)CCC(NC(=O)CCCCCCCCCCCCCCCC(F)P(=O)(O)O)C(=O)O
InChIInChI=1S/C31H52FN2O9P/c32-27(44(41,42)43)18-14-10-8-6-4-2-1-3-5-7-9-11-15-19-28(36)33-26(31(39)40)21-20-25(35)17-13-12-16-24-34-29(37)22-23-30(34)38/h22-23,26-27H,1-21,24H2,(H,33,36)(H,39,40)(H2,41,42,43)
InChIKeyOPYKPMHZESPUKT-UHFFFAOYSA-N
MW646.73 g/mol
LogP5.72
Rot. Bonds28

About 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid

10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid (PubChem CID 165070516) has the molecular formula C31H52FN2O9P and a molecular weight of 646.73 g/mol. Its IUPAC name is 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid.

Molecular Properties

Compound Name10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid
PubChem CID165070516
Molecular FormulaC31H52FN2O9P
Molecular Weight646.73 g/mol
Exact Mass646.34
IUPAC Name10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)CCC(NC(=O)CCCCCCCCCCCCCCCC(F)P(=O)(O)O)C(=O)O
InChIInChI=1S/C31H52FN2O9P/c32-27(44(41,42)43)18-14-10-8-6-4-2-1-3-5-7-9-11-15-19-28(36)33-26(31(39)40)21-20-25(35)17-13-12-16-24-34-29(37)22-23-30(34)38/h22-23,26-27H,1-21,24H2,(H,33,36)(H,39,40)(H2,41,42,43)
InChIKeyOPYKPMHZESPUKT-UHFFFAOYSA-N
XLogP5.72
TPSA178.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid
CID 166731705
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 156694813
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid
CID 164985817
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
CID 170735798

Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid?
The IUPAC name of 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid (CID 165070516) is 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid.
What is the SMILES notation for 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid?
The canonical SMILES for 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid is O=C(CCCCCN1C(=O)C=CC1=O)CCC(NC(=O)CCCCCCCCCCCCCCCC(F)P(=O)(O)O)C(=O)O.
What is the InChIKey of 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid?
The InChIKey is OPYKPMHZESPUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52FN2O9P/c32-27(44(41,42)43)18-14-10-8-6-4-2-1-3-5-7-9-11-15-19-28(36)33-26(31(39)40)21-20-25(35)17-13-12-16-24-34-29(37)22-23-30(34)38/h22-23,26-27H,1-21,24H2,(H,33,36)(H,39,40)(H2,41,42,43).
What are the key properties of 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid?
10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid has a molecular weight of 646.73 g/mol, XLogP of 5.72, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid is sourced from PubChem (CID 165070516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).