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

C22H30N2O8 — CID 87671155

IUPAC[6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCC(=O)N(C=O)OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C22H30N2O8/c1-2-18(26)24(15-25)32-21(29)6-4-3-5-13-31-22(30)17-9-7-16(8-10-17)14-23-19(27)11-12-20(23)28/h11-12,15-17H,2-10,13-14H2,1H3
InChIKeyVSPFTZRUEHLWNM-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.67
Rot. Bonds11

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

[6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 87671155) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID87671155
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name[6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCC(=O)N(C=O)OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C22H30N2O8/c1-2-18(26)24(15-25)32-21(29)6-4-3-5-13-31-22(30)17-9-7-16(8-10-17)14-23-19(27)11-12-20(23)28/h11-12,15-17H,2-10,13-14H2,1H3
InChIKeyVSPFTZRUEHLWNM-UHFFFAOYSA-N
XLogP1.67
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.67
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-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 87671155) is [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CCC(=O)N(C=O)OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VSPFTZRUEHLWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-2-18(26)24(15-25)32-21(29)6-4-3-5-13-31-22(30)17-9-7-16(8-10-17)14-23-19(27)11-12-20(23)28/h11-12,15-17H,2-10,13-14H2,1H3.
What are the key properties of [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 1.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87671155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).