2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

C28H40N2O8S2 — CID 101156574

IUPAC2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(C(=O)OCCSSCCOC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O
InChIInChI=1S/C28H40N2O8S2/c1-23-11-24(2,18(32)29-17(23)31)14-27(5,13-23)21(35)37-7-9-39-40-10-8-38-22(36)28(6)15-25(3)12-26(4,16-28)20(34)30-19(25)33/h7-16H2,1-6H3,(H,29,31,32)(H,30,33,34)/t23-,24+,25-,26+,27?,28?
InChIKeyQVHBBUCAMKXCIH-PUQBPLPQSA-N
MW596.77 g/mol
LogP3.17
Rot. Bonds9

About 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 101156574) has the molecular formula C28H40N2O8S2 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID101156574
Molecular FormulaC28H40N2O8S2
Molecular Weight596.77 g/mol
Exact Mass596.22
IUPAC Name2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(C(=O)OCCSSCCOC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O
InChIInChI=1S/C28H40N2O8S2/c1-23-11-24(2,18(32)29-17(23)31)14-27(5,13-23)21(35)37-7-9-39-40-10-8-38-22(36)28(6)15-25(3)12-26(4,16-28)20(34)30-19(25)33/h7-16H2,1-6H3,(H,29,31,32)(H,30,33,34)/t23-,24+,25-,26+,27?,28?
InChIKeyQVHBBUCAMKXCIH-PUQBPLPQSA-N
XLogP3.17
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Related Compounds

2-[2-(1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)oxyethyldisulfanyl]ethyl 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 5232085
(1S,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 2049796
N-ethyl-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731050
7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 134857778
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 15528515
1,5,7-trimethyl-7-(4-methylpiperidine-1-carbonyl)-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 4731068
2-[2-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carbonyl)oxyethyldisulfanyl]ethyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 102220005
2-(2-carbamoyloxyethyldisulfanyl)ethyl acetate
CID 153365788
2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 89434638
butyl 3-methylazetidine-3-carboxylate
CID 174909685
N'-(2-methoxybenzoyl)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbohydrazide
CID 4731137
propyl 4-ethylpiperidine-4-carboxylate
CID 63125915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 101156574) is 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(C(=O)OCCSSCCOC(=O)C2(C)C[C@@]3(C)C[C@@](C)(C2)C(=O)NC3=O)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O.
What is the InChIKey of 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is QVHBBUCAMKXCIH-PUQBPLPQSA-N. The full InChI is InChI=1S/C28H40N2O8S2/c1-23-11-24(2,18(32)29-17(23)31)14-27(5,13-23)21(35)37-7-9-39-40-10-8-38-22(36)28(6)15-25(3)12-26(4,16-28)20(34)30-19(25)33/h7-16H2,1-6H3,(H,29,31,32)(H,30,33,34)/t23-,24+,25-,26+,27?,28?.
What are the key properties of 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 596.77 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl]oxyethyldisulfanyl]ethyl (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 101156574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).