[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane

C19H28N2O6 — CID 143845130

IUPAC[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
SMILESCC.CCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H22N2O6.C2H6/c1-2-3-16(23)19(11-20)25-17(24)13-6-4-12(5-7-13)10-18-14(21)8-9-15(18)22;1-2/h8-9,11-13H,2-7,10H2,1H3;1-2H3
InChIKeyVUGCGEBAHMAQBE-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.99
Rot. Bonds6

About [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane

[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane (PubChem CID 143845130) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
PubChem CID143845130
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
SMILESCC.CCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H22N2O6.C2H6/c1-2-3-16(23)19(11-20)25-17(24)13-6-4-12(5-7-13)10-18-14(21)8-9-15(18)22;1-2/h8-9,11-13H,2-7,10H2,1H3;1-2H3
InChIKeyVUGCGEBAHMAQBE-UHFFFAOYSA-N
XLogP1.99
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane?
The IUPAC name of [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane (CID 143845130) is [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane.
What is the SMILES notation for [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane?
The canonical SMILES for [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane is CC.CCCC(=O)N(C=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane?
The InChIKey is VUGCGEBAHMAQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6.C2H6/c1-2-3-16(23)19(11-20)25-17(24)13-6-4-12(5-7-13)10-18-14(21)8-9-15(18)22;1-2/h8-9,11-13H,2-7,10H2,1H3;1-2H3.
What are the key properties of [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane?
[butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane has a molecular weight of 380.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane is sourced from PubChem (CID 143845130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).