[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))

C23H31N3O7Rb2 — CID 58705379

IUPAC[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))
SMILESCCCNC(=O)OCCCOCC[N-]C(=O)CC(=O)[N-]c1ccc(CC(=O)CC(C)=O)cc1.[Rb+].[Rb+]
InChIInChI=1S/C23H33N3O7.2Rb/c1-3-9-25-23(31)33-12-4-11-32-13-10-24-21(29)16-22(30)26-19-7-5-18(6-8-19)15-20(28)14-17(2)27;;/h5-8H,3-4,9-16H2,1-2H3,(H3,24,25,26,29,30,31);;/q;2*+1/p-2
InChIKeyLFXRVAMQFVCVLZ-UHFFFAOYSA-L
MW632.45 g/mol
LogP-2.85
Rot. Bonds16

About [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))

[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+)) (PubChem CID 58705379) has the molecular formula C23H31N3O7Rb2 and a molecular weight of 632.45 g/mol. Its IUPAC name is [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+)).

Molecular Properties

Compound Name[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))
PubChem CID58705379
Molecular FormulaC23H31N3O7Rb2
Molecular Weight632.45 g/mol
Exact Mass631.04
IUPAC Name[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))
SMILESCCCNC(=O)OCCCOCC[N-]C(=O)CC(=O)[N-]c1ccc(CC(=O)CC(C)=O)cc1.[Rb+].[Rb+]
InChIInChI=1S/C23H33N3O7.2Rb/c1-3-9-25-23(31)33-12-4-11-32-13-10-24-21(29)16-22(30)26-19-7-5-18(6-8-19)15-20(28)14-17(2)27;;/h5-8H,3-4,9-16H2,1-2H3,(H3,24,25,26,29,30,31);;/q;2*+1/p-2
InChIKeyLFXRVAMQFVCVLZ-UHFFFAOYSA-L
XLogP-2.85
TPSA144.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.45
LogP ≤ 5-2.85
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'}

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Related Compounds

[4-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))
CID 58705310
2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))
CID 58705342
[4-(2,4-dioxopentyl)phenyl]methyl-[2-[3-[(5-methyl-6-oxohexyl)carbamoyloxy]propoxy]acetyl]azanide;rubidium(1+)
CID 59745864
3-[2-[[4-(2,4-dioxopentyl)phenyl]methyl-methylamino]-2-oxoethoxy]propyl N-(5-methyl-6-oxoheptyl)carbamate
CID 147665309
octadecyl N-propylcarbamate
CID 175015942
3-[3-(butylamino)propoxy]propyl N-butylcarbamate
CID 87800133
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
3-(propylamino)propyl N-propylcarbamate
CID 166733433
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-butylcarbamate
CID 87800819

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))?
The IUPAC name of [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+)) (CID 58705379) is [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+)).
What is the SMILES notation for [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))?
The canonical SMILES for [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+)) is CCCNC(=O)OCCCOCC[N-]C(=O)CC(=O)[N-]c1ccc(CC(=O)CC(C)=O)cc1.[Rb+].[Rb+].
What is the InChIKey of [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))?
The InChIKey is LFXRVAMQFVCVLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H33N3O7.2Rb/c1-3-9-25-23(31)33-12-4-11-32-13-10-24-21(29)16-22(30)26-19-7-5-18(6-8-19)15-20(28)14-17(2)27;;/h5-8H,3-4,9-16H2,1-2H3,(H3,24,25,26,29,30,31);;/q;2*+1/p-2.
What are the key properties of [4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+))?
[4-(2,4-dioxopentyl)phenyl]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+)) has a molecular weight of 632.45 g/mol, XLogP of -2.85, 16 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]-[3-oxo-3-[2-[3-(propylcarbamoyloxy)propoxy]ethylazanidyl]propanoyl]azanide;bis(rubidium(1+)) is sourced from PubChem (CID 58705379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).