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

C16H19N5O8S2 — CID 12834627

IUPAC3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)O)C2=O)c2cccs2)C(=O)C1=O
InChIInChI=1S/C16H19N5O8S2/c1-2-19-5-6-20(15(25)14(19)24)16(26)18-11(10-4-3-7-30-10)12(22)17-9-8-21(13(9)23)31(27,28)29/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,17,22)(H,18,26)(H,27,28,29)
InChIKeyNSDYEPNUJIDPKE-UHFFFAOYSA-N
MW473.49 g/mol
LogP-1.68
Rot. Bonds6

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

3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 12834627) has the molecular formula C16H19N5O8S2 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID12834627
Molecular FormulaC16H19N5O8S2
Molecular Weight473.49 g/mol
Exact Mass473.07
IUPAC Name3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)O)C2=O)c2cccs2)C(=O)C1=O
InChIInChI=1S/C16H19N5O8S2/c1-2-19-5-6-20(15(25)14(19)24)16(26)18-11(10-4-3-7-30-10)12(22)17-9-8-21(13(9)23)31(27,28)29/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,17,22)(H,18,26)(H,27,28,29)
InChIKeyNSDYEPNUJIDPKE-UHFFFAOYSA-N
XLogP-1.68
TPSA173.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
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]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid with MolForge

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Related Compounds

(2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 57050058
3-[[2-(4-hydroxyphenyl)-2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70578048
3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244591
sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 88629749
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
sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70391934
sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173396352
(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 57131346
benzyl (2S,5R,6R)-6-amino-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70378569
(2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56619080
tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18599193
(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 14977756

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 12834627) is 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is CCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)O)C2=O)c2cccs2)C(=O)C1=O.
What is the InChIKey of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is NSDYEPNUJIDPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O8S2/c1-2-19-5-6-20(15(25)14(19)24)16(26)18-11(10-4-3-7-30-10)12(22)17-9-8-21(13(9)23)31(27,28)29/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,17,22)(H,18,26)(H,27,28,29).
What are the key properties of 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 473.49 g/mol, XLogP of -1.68, 6 rotatable bonds, 3 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]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 12834627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).