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

C15H23N6NaO9S — CID 173435096

IUPACsodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.[H-].[Na+]
InChIInChI=1S/C15H22N6O9S.Na.H/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);;/q;+1;-1
InChIKeyFUZKXFUJZXIAQD-UHFFFAOYSA-N
MW486.44 g/mol
LogP-6.86
Rot. Bonds7

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

sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride (PubChem CID 173435096) has the molecular formula C15H23N6NaO9S and a molecular weight of 486.44 g/mol. Its IUPAC name is sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
PubChem CID173435096
Molecular FormulaC15H23N6NaO9S
Molecular Weight486.44 g/mol
Exact Mass486.11
IUPAC Namesodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.[H-].[Na+]
InChIInChI=1S/C15H22N6O9S.Na.H/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);;/q;+1;-1
InChIKeyFUZKXFUJZXIAQD-UHFFFAOYSA-N
XLogP-6.86
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 5-6.86
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride (CID 173435096) is sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride is CCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.[H-].[Na+].
What is the InChIKey of sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The InChIKey is FUZKXFUJZXIAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O9S.Na.H/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);;/q;+1;-1.
What are the key properties of sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride?
sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride has a molecular weight of 486.44 g/mol, XLogP of -6.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride is sourced from PubChem (CID 173435096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).