[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C23H32N2O8 — CID 130243598

IUPAC[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCN(OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)CCC=O
InChIInChI=1S/C23H32N2O8/c1-24(19(27)6-5-14-26)33-22(30)7-3-2-4-15-32-23(31)18-10-8-17(9-11-18)16-25-20(28)12-13-21(25)29/h12-14,17-18H,2-11,15-16H2,1H3
InChIKeyCYBTVMUBFIQJHZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.72
Rot. Bonds12

About [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 130243598) has the molecular formula C23H32N2O8 and a molecular weight of 464.52 g/mol. Its IUPAC name is [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID130243598
Molecular FormulaC23H32N2O8
Molecular Weight464.52 g/mol
Exact Mass464.22
IUPAC Name[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCN(OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)CCC=O
InChIInChI=1S/C23H32N2O8/c1-24(19(27)6-5-14-26)33-22(30)7-3-2-4-15-32-23(31)18-10-8-17(9-11-18)16-25-20(28)12-13-21(25)29/h12-14,17-18H,2-11,15-16H2,1H3
InChIKeyCYBTVMUBFIQJHZ-UHFFFAOYSA-N
XLogP1.72
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 130243598) is [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CN(OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)CCC=O.
What is the InChIKey of [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is CYBTVMUBFIQJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O8/c1-24(19(27)6-5-14-26)33-22(30)7-3-2-4-15-32-23(31)18-10-8-17(9-11-18)16-25-20(28)12-13-21(25)29/h12-14,17-18H,2-11,15-16H2,1H3.
What are the key properties of [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 1.72, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130243598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).