sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H25N8NaO10S3 — CID 23720038

About sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23720038) has the molecular formula C26H25N8NaO10S3 and a molecular weight of 728.72 g/mol. Its IUPAC name is sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23720038
• Molecular Formula: C26H25N8NaO10S3
• Molecular Weight: 728.72 g/mol
• Exact Mass: 728.08
• IUPAC Name: sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)CSC32)c2ccc(O)c(O)c2)C(=O)C1=O.[Na+]
• InChI: InChI=1S/C26H26N8O10S3.Na/c1-2-32-5-6-33(20(40)19(32)39)24(44)29-16(12-3-4-14(36)15(37)7-12)18(38)30-26(27-10-35)22(43)34-17(21(41)42)13(8-45-23(26)34)9-46-25-31-28-11-47-25;/h3-4,7,10-11,16,23,36-37H,2,5-6,8-9H2,1H3,(H,27,35)(H,29,44)(H,30,38)(H,41,42);/q;+1/p-1
• InChIKey: UJQFYXIFKNKTEF-UHFFFAOYSA-M
• XLogP: -5.34
• TPSA: 254.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.72
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23720038) is sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)NC2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)CSC32)c2ccc(O)c(O)c2)C(=O)C1=O.[Na+].

What is the InChIKey of sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UJQFYXIFKNKTEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N8O10S3.Na/c1-2-32-5-6-33(20(40)19(32)39)24(44)29-16(12-3-4-14(36)15(37)7-12)18(38)30-26(27-10-35)22(43)34-17(21(41)42)13(8-45-23(26)34)9-46-25-31-28-11-47-25;/h3-4,7,10-11,16,23,36-37H,2,5-6,8-9H2,1H3,(H,27,35)(H,29,44)(H,30,38)(H,41,42);/q;+1/p-1.

What are the key properties of sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 728.72 g/mol, XLogP of -5.34, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23720038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).