4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide

C27H45N5O6 — CID 167379837

IUPAC4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
SMILESCCOCCOCCOCCn1cc(CNC(=O)C2CCC(CN3C(=O)CC(C(C)(C)C)C3=O)CC2)nn1
InChIInChI=1S/C27H45N5O6/c1-5-36-12-13-38-15-14-37-11-10-31-19-22(29-30-31)17-28-25(34)21-8-6-20(7-9-21)18-32-24(33)16-23(26(32)35)27(2,3)4/h19-21,23H,5-18H2,1-4H3,(H,28,34)
InChIKeyKWBBUKOCWRRHLU-UHFFFAOYSA-N
MW535.69 g/mol
LogP2.19
Rot. Bonds15

About 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide

4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 167379837) has the molecular formula C27H45N5O6 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
PubChem CID167379837
Molecular FormulaC27H45N5O6
Molecular Weight535.69 g/mol
Exact Mass535.34
IUPAC Name4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
SMILESCCOCCOCCOCCn1cc(CNC(=O)C2CCC(CN3C(=O)CC(C(C)(C)C)C3=O)CC2)nn1
InChIInChI=1S/C27H45N5O6/c1-5-36-12-13-38-15-14-37-11-10-31-19-22(29-30-31)17-28-25(34)21-8-6-20(7-9-21)18-32-24(33)16-23(26(32)35)27(2,3)4/h19-21,23H,5-18H2,1-4H3,(H,28,34)
InChIKeyKWBBUKOCWRRHLU-UHFFFAOYSA-N
XLogP2.19
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide (CID 167379837) is 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide is CCOCCOCCOCCn1cc(CNC(=O)C2CCC(CN3C(=O)CC(C(C)(C)C)C3=O)CC2)nn1.
What is the InChIKey of 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is KWBBUKOCWRRHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O6/c1-5-36-12-13-38-15-14-37-11-10-31-19-22(29-30-31)17-28-25(34)21-8-6-20(7-9-21)18-32-24(33)16-23(26(32)35)27(2,3)4/h19-21,23H,5-18H2,1-4H3,(H,28,34).
What are the key properties of 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 2.19, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 167379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).