sodium (6S,7R)-7-[[2-(4-aminophenyl)-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

C26H26N9NaO8S3 — CID 23719677

About sodium (6S,7R)-7-[[2-(4-aminophenyl)-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 (6S,7R)-7-[[2-(4-aminophenyl)-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 23719677) has the molecular formula C26H26N9NaO8S3 and a molecular weight of 711.74 g/mol. Its IUPAC name is sodium (6S,7R)-7-[[2-(4-aminophenyl)-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 (6S,7R)-7-[[2-(4-aminophenyl)-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: 23719677
• Molecular Formula: C26H26N9NaO8S3
• Molecular Weight: 711.74 g/mol
• Exact Mass: 711.10
• IUPAC Name: sodium (6S,7R)-7-[[2-(4-aminophenyl)-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)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)CS[C@H]32)c2ccc(N)cc2)C(=O)C1=O.[Na+]
• InChI: InChI=1S/C26H27N9O8S3.Na/c1-2-33-7-8-34(20(39)19(33)38)24(43)30-16(13-3-5-15(27)6-4-13)18(37)31-26(28-11-36)22(42)35-17(21(40)41)14(9-44-23(26)35)10-45-25-32-29-12-46-25;/h3-6,11-12,16,23H,2,7-10,27H2,1H3,(H,28,36)(H,30,43)(H,31,37)(H,40,41);/q;+1/p-1/t16?,23-,26+;/m0./s1
• InChIKey: NKTZGRWQRAVAKE-ZJSWTBDOSA-M
• XLogP: -5.16
• TPSA: 240.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.74
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 (6S,7R)-7-[[2-(4-aminophenyl)-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 (6S,7R)-7-[[2-(4-aminophenyl)-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 23719677) is sodium (6S,7R)-7-[[2-(4-aminophenyl)-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 (6S,7R)-7-[[2-(4-aminophenyl)-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 (6S,7R)-7-[[2-(4-aminophenyl)-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)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSc4nncs4)CS[C@H]32)c2ccc(N)cc2)C(=O)C1=O.[Na+].

What is the InChIKey of sodium (6S,7R)-7-[[2-(4-aminophenyl)-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 NKTZGRWQRAVAKE-ZJSWTBDOSA-M. The full InChI is InChI=1S/C26H27N9O8S3.Na/c1-2-33-7-8-34(20(39)19(33)38)24(43)30-16(13-3-5-15(27)6-4-13)18(37)31-26(28-11-36)22(42)35-17(21(40)41)14(9-44-23(26)35)10-45-25-32-29-12-46-25;/h3-6,11-12,16,23H,2,7-10,27H2,1H3,(H,28,36)(H,30,43)(H,31,37)(H,40,41);/q;+1/p-1/t16?,23-,26+;/m0./s1.

What are the key properties of sodium (6S,7R)-7-[[2-(4-aminophenyl)-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 (6S,7R)-7-[[2-(4-aminophenyl)-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 711.74 g/mol, XLogP of -5.16, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S,7R)-7-[[2-(4-aminophenyl)-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 23719677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).