3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate

C27H40N2O7 — CID 147665309

IUPAC3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate
SMILESCC(=O)CC(=O)Cc1ccc(CN(C)C(=O)COCCCOC(=O)NCCCCC(C)C(C)=O)cc1
InChIInChI=1S/C27H40N2O7/c1-20(22(3)31)8-5-6-13-28-27(34)36-15-7-14-35-19-26(33)29(4)18-24-11-9-23(10-12-24)17-25(32)16-21(2)30/h9-12,20H,5-8,13-19H2,1-4H3,(H,28,34)
InChIKeyGMEIZNOYMUIXLG-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.26
Rot. Bonds18

About 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate

3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate (PubChem CID 147665309) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate.

Molecular Properties

Compound Name3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate
PubChem CID147665309
Molecular FormulaC27H40N2O7
Molecular Weight504.62 g/mol
Exact Mass504.28
IUPAC Name3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate
SMILESCC(=O)CC(=O)Cc1ccc(CN(C)C(=O)COCCCOC(=O)NCCCCC(C)C(C)=O)cc1
InChIInChI=1S/C27H40N2O7/c1-20(22(3)31)8-5-6-13-28-27(34)36-15-7-14-35-19-26(33)29(4)18-24-11-9-23(10-12-24)17-25(32)16-21(2)30/h9-12,20H,5-8,13-19H2,1-4H3,(H,28,34)
InChIKeyGMEIZNOYMUIXLG-UHFFFAOYSA-N
XLogP3.26
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate with MolForge

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Related Compounds

4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
CID 160754812
[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)
CID 59745864
2-(2-aminoethoxy)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 79463095
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))
CID 58705379
2-(2-aminoethoxy)-N-methyl-N-(pyridin-4-ylmethyl)acetamide
CID 79473191
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
2-[methyl-(methyldiazenyl)amino]ethyl N-[5-(methylamino)-6-oxoheptyl]carbamate
CID 166919300
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-(4-oxo-5-propoxypentoxy)ethoxy]acetamide
CID 158573658
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate
CID 58705370
1-(2-aminoethoxy)-3-(4-propan-2-ylphenyl)propan-2-one
CID 116591045

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate?
The IUPAC name of 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate (CID 147665309) is 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate.
What is the SMILES notation for 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate?
The canonical SMILES for 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate is CC(=O)CC(=O)Cc1ccc(CN(C)C(=O)COCCCOC(=O)NCCCCC(C)C(C)=O)cc1.
What is the InChIKey of 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate?
The InChIKey is GMEIZNOYMUIXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-20(22(3)31)8-5-6-13-28-27(34)36-15-7-14-35-19-26(33)29(4)18-24-11-9-23(10-12-24)17-25(32)16-21(2)30/h9-12,20H,5-8,13-19H2,1-4H3,(H,28,34).
What are the key properties of 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate?
3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate has a molecular weight of 504.62 g/mol, XLogP of 3.26, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate is sourced from PubChem (CID 147665309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).