3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid

C15H22N6O9S — CID 70391652

IUPAC3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C15H22N6O9S/c1-3-19-4-5-20(14(26)13(19)25)15(27)18-8(6-10(22)16-2)11(23)17-9-7-21(12(9)24)31(28,29)30/h8-9H,3-7H2,1-2H3,(H,16,22)(H,17,23)(H,18,27)(H,28,29,30)
InChIKeyRQIUNOBQBUFERG-UHFFFAOYSA-N
MW462.44 g/mol
LogP-3.98
Rot. Bonds7

About 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 70391652) has the molecular formula C15H22N6O9S and a molecular weight of 462.44 g/mol. Its IUPAC name is 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID70391652
Molecular FormulaC15H22N6O9S
Molecular Weight462.44 g/mol
Exact Mass462.12
IUPAC Name3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C15H22N6O9S/c1-3-19-4-5-20(14(26)13(19)25)15(27)18-8(6-10(22)16-2)11(23)17-9-7-21(12(9)24)31(28,29)30/h8-9H,3-7H2,1-2H3,(H,16,22)(H,17,23)(H,18,27)(H,28,29,30)
InChIKeyRQIUNOBQBUFERG-UHFFFAOYSA-N
XLogP-3.98
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 5-3.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid
CID 53908556
[1-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid
CID 57178976
2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N'-methyl-N-(2-oxoazetidin-3-yl)butanediamide
CID 70391643
Sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70391651
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70580797
sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 161390981
Sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173435096
Sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173440165
3-[[4-[(2-Ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70391847
3-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
CID 70392301
3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70553443
3-[[2-Chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70554586

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 70391652) is 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.
What is the InChIKey of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is RQIUNOBQBUFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O9S/c1-3-19-4-5-20(14(26)13(19)25)15(27)18-8(6-10(22)16-2)11(23)17-9-7-21(12(9)24)31(28,29)30/h8-9H,3-7H2,1-2H3,(H,16,22)(H,17,23)(H,18,27)(H,28,29,30).
What are the key properties of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 462.44 g/mol, XLogP of -3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 70391652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).