sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate

C13H17ClN5NaO8S — CID 70554585

IUPACsodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(C)(Cl)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H18ClN5O8S.Na/c1-3-17-4-5-18(10(22)9(17)21)12(24)16-13(2,14)11(23)15-7-6-19(8(7)20)28(25,26)27;/h7H,3-6H2,1-2H3,(H,15,23)(H,16,24)(H,25,26,27);/q;+1/p-1
InChIKeyFARSQYIHTNOKAY-UHFFFAOYSA-M
MW461.82 g/mol
LogP-5.87
Rot. Bonds5

About sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70554585) has the molecular formula C13H17ClN5NaO8S and a molecular weight of 461.82 g/mol. Its IUPAC name is sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID70554585
Molecular FormulaC13H17ClN5NaO8S
Molecular Weight461.82 g/mol
Exact Mass461.04
IUPAC Namesodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(C)(Cl)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H18ClN5O8S.Na/c1-3-17-4-5-18(10(22)9(17)21)12(24)16-13(2,14)11(23)15-7-6-19(8(7)20)28(25,26)27;/h7H,3-6H2,1-2H3,(H,15,23)(H,16,24)(H,25,26,27);/q;+1/p-1
InChIKeyFARSQYIHTNOKAY-UHFFFAOYSA-M
XLogP-5.87
TPSA176.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 5-5.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate (CID 70554585) is sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC(C)(Cl)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+].
What is the InChIKey of sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is FARSQYIHTNOKAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18ClN5O8S.Na/c1-3-17-4-5-18(10(22)9(17)21)12(24)16-13(2,14)11(23)15-7-6-19(8(7)20)28(25,26)27;/h7H,3-6H2,1-2H3,(H,15,23)(H,16,24)(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 461.82 g/mol, XLogP of -5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70554585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).