4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid

C18H29IN2O8 — CID 134184653

IUPAC4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESO=CNCCCCCC(=O)N1CCC(COOI)(COC(=O)CCC(=O)O)CC1
InChIInChI=1S/C18H29IN2O8/c19-29-28-13-18(12-27-17(26)6-5-16(24)25)7-10-21(11-8-18)15(23)4-2-1-3-9-20-14-22/h14H,1-13H2,(H,20,22)(H,24,25)
InChIKeyKTPCHZSSSTYTJY-UHFFFAOYSA-N
MW528.34 g/mol
LogP1.61
Rot. Bonds15

About 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid

4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid (PubChem CID 134184653) has the molecular formula C18H29IN2O8 and a molecular weight of 528.34 g/mol. Its IUPAC name is 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
PubChem CID134184653
Molecular FormulaC18H29IN2O8
Molecular Weight528.34 g/mol
Exact Mass528.10
IUPAC Name4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILESO=CNCCCCCC(=O)N1CCC(COOI)(COC(=O)CCC(=O)O)CC1
InChIInChI=1S/C18H29IN2O8/c19-29-28-13-18(12-27-17(26)6-5-16(24)25)7-10-21(11-8-18)15(23)4-2-1-3-9-20-14-22/h14H,1-13H2,(H,20,22)(H,24,25)
InChIKeyKTPCHZSSSTYTJY-UHFFFAOYSA-N
XLogP1.61
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid (CID 134184653) is 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid is O=CNCCCCCC(=O)N1CCC(COOI)(COC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is KTPCHZSSSTYTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IN2O8/c19-29-28-13-18(12-27-17(26)6-5-16(24)25)7-10-21(11-8-18)15(23)4-2-1-3-9-20-14-22/h14H,1-13H2,(H,20,22)(H,24,25).
What are the key properties of 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 528.34 g/mol, XLogP of 1.61, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6-formamidohexanoyl)-4-(iodoperoxymethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134184653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).