(6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H24N8O8S4 — CID 88662025

About (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88662025) has the molecular formula C23H24N8O8S4 and a molecular weight of 668.76 g/mol. Its IUPAC name is (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88662025
• Molecular Formula: C23H24N8O8S4
• Molecular Weight: 668.76 g/mol
• Exact Mass: 668.06
• IUPAC Name: (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(NO)C(=O)N3C(C(=O)O)=C(CSc4cnns4)CS[C@@H]32)c2cccs2)C(=O)C1=O
• InChI: InChI=1S/C23H24N8O8S4/c1-2-29-5-6-30(18(34)17(29)33)22(38)25-14(12-4-3-7-40-12)16(32)26-23(27-39)20(37)31-15(19(35)36)11(10-42-21(23)31)9-41-13-8-24-28-43-13/h3-4,7-8,14,21,27,39H,2,5-6,9-10H2,1H3,(H,25,38)(H,26,32)(H,35,36)/t14?,21-,23+/m1/s1
• InChIKey: UHUYYMMJEODWOV-BWFGELNCSA-N
• XLogP: -0.12
• TPSA: 214.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88662025) is (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NO)C(=O)N3C(C(=O)O)=C(CSc4cnns4)CS[C@@H]32)c2cccs2)C(=O)C1=O.

What is the InChIKey of (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UHUYYMMJEODWOV-BWFGELNCSA-N. The full InChI is InChI=1S/C23H24N8O8S4/c1-2-29-5-6-30(18(34)17(29)33)22(38)25-14(12-4-3-7-40-12)16(32)26-23(27-39)20(37)31-15(19(35)36)11(10-42-21(23)31)9-41-13-8-24-28-43-13/h3-4,7-8,14,21,27,39H,2,5-6,9-10H2,1H3,(H,25,38)(H,26,32)(H,35,36)/t14?,21-,23+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 668.76 g/mol, XLogP of -0.12, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-7-(hydroxyamino)-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88662025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).