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

C15H21N6NaO9S — CID 70391651

IUPACsodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H22N6O9S.Na/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/p-1
InChIKeyJPNPBZGFYORRLQ-UHFFFAOYSA-M
MW484.42 g/mol
LogP-7.32
Rot. Bonds7

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

sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70391651) has the molecular formula C15H21N6NaO9S and a molecular weight of 484.42 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-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID70391651
Molecular FormulaC15H21N6NaO9S
Molecular Weight484.42 g/mol
Exact Mass484.10
IUPAC Namesodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H22N6O9S.Na/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/p-1
InChIKeyJPNPBZGFYORRLQ-UHFFFAOYSA-M
XLogP-7.32
TPSA205.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 5-7.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-sulfonate?
The IUPAC name of sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate (CID 70391651) is sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate.
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-sulfonate?
The canonical SMILES for sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC(CC(=O)NC)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[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-sulfonate?
The InChIKey is JPNPBZGFYORRLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N6O9S.Na/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/p-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-sulfonate?
sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 484.42 g/mol, XLogP of -7.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-sulfonate is sourced from PubChem (CID 70391651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).