[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)

C25H35N2O7Rb — CID 59745864

IUPAC[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)
SMILESCC(=O)CC(=O)Cc1ccc(C[N-]C(=O)COCCCOC(=O)NCCCCC(C)C=O)cc1.[Rb+]
InChIInChI=1S/C25H36N2O7.Rb/c1-19(17-28)6-3-4-11-26-25(32)34-13-5-12-33-18-24(31)27-16-22-9-7-21(8-10-22)15-23(30)14-20(2)29;/h7-10,17,19H,3-6,11-16,18H2,1-2H3,(H2,26,27,31,32);/q;+1/p-1
InChIKeyUXDWRPTTXXNQPQ-UHFFFAOYSA-M
MW561.03 g/mol
LogP0.32
Rot. Bonds18

About [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)

[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+) (PubChem CID 59745864) has the molecular formula C25H35N2O7Rb and a molecular weight of 561.03 g/mol. Its IUPAC name is [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+).

Molecular Properties

Compound Name[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)
PubChem CID59745864
Molecular FormulaC25H35N2O7Rb
Molecular Weight561.03 g/mol
Exact Mass560.16
IUPAC Name[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)
SMILESCC(=O)CC(=O)Cc1ccc(C[N-]C(=O)COCCCOC(=O)NCCCCC(C)C=O)cc1.[Rb+]
InChIInChI=1S/C25H36N2O7.Rb/c1-19(17-28)6-3-4-11-26-25(32)34-13-5-12-33-18-24(31)27-16-22-9-7-21(8-10-22)15-23(30)14-20(2)29;/h7-10,17,19H,3-6,11-16,18H2,1-2H3,(H2,26,27,31,32);/q;+1/p-1
InChIKeyUXDWRPTTXXNQPQ-UHFFFAOYSA-M
XLogP0.32
TPSA129.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.03
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate
CID 147665309
[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))
CID 58705379
3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate
CID 59745825
[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl-[2-[3-[(6-oxo-5-propyloctyl)carbamoylazanidyl]propoxy]acetyl]azanide;bis(rubidium(1+))
CID 58705381
[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)
CID 59745767
3-[3-(butylamino)propoxy]propyl N-butylcarbamate
CID 87800133
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
4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
CID 160754812
[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-(methylamino)cyclohexene-1-carbonyl]phenyl]methyl]azanide;rubidium(1+)
CID 59745870
methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 67997651
2-hydroxyethyl N-(5-methylhexyl)carbamate
CID 115327389

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)?
The IUPAC name of [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+) (CID 59745864) is [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+).
What is the SMILES notation for [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)?
The canonical SMILES for [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+) is CC(=O)CC(=O)Cc1ccc(C[N-]C(=O)COCCCOC(=O)NCCCCC(C)C=O)cc1.[Rb+].
What is the InChIKey of [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)?
The InChIKey is UXDWRPTTXXNQPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N2O7.Rb/c1-19(17-28)6-3-4-11-26-25(32)34-13-5-12-33-18-24(31)27-16-22-9-7-21(8-10-22)15-23(30)14-20(2)29;/h7-10,17,19H,3-6,11-16,18H2,1-2H3,(H2,26,27,31,32);/q;+1/p-1.
What are the key properties of [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)?
[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+) has a molecular weight of 561.03 g/mol, XLogP of 0.32, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+) is sourced from PubChem (CID 59745864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).