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

C13H18N5NaO9S — CID 70391352

IUPACsodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NCC(=O)NC2(OC)CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H19N5O9S.Na/c1-3-16-4-5-17(10(21)9(16)20)12(23)14-6-8(19)15-13(27-2)7-18(11(13)22)28(24,25)26;/h3-7H2,1-2H3,(H,14,23)(H,15,19)(H,24,25,26);/q;+1/p-1
InChIKeyVJSBOIFINLMITQ-UHFFFAOYSA-M
MW443.37 g/mol
LogP-6.85
Rot. Bonds6

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

sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate (PubChem CID 70391352) has the molecular formula C13H18N5NaO9S and a molecular weight of 443.37 g/mol. Its IUPAC name is sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate
PubChem CID70391352
Molecular FormulaC13H18N5NaO9S
Molecular Weight443.37 g/mol
Exact Mass443.07
IUPAC Namesodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NCC(=O)NC2(OC)CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C13H19N5O9S.Na/c1-3-16-4-5-17(10(21)9(16)20)12(23)14-6-8(19)15-13(27-2)7-18(11(13)22)28(24,25)26;/h3-7H2,1-2H3,(H,14,23)(H,15,19)(H,24,25,26);/q;+1/p-1
InChIKeyVJSBOIFINLMITQ-UHFFFAOYSA-M
XLogP-6.85
TPSA185.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 5-6.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate (CID 70391352) is sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NCC(=O)NC2(OC)CN(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]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?
The InChIKey is VJSBOIFINLMITQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N5O9S.Na/c1-3-16-4-5-17(10(21)9(16)20)12(23)14-6-8(19)15-13(27-2)7-18(11(13)22)28(24,25)26;/h3-7H2,1-2H3,(H,14,23)(H,15,19)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate?
sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate has a molecular weight of 443.37 g/mol, XLogP of -6.85, 6 rotatable bonds, 2 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]acetyl]amino]-3-methoxy-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70391352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).