(6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N8O6S2 — CID 22818294

About (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818294) has the molecular formula C19H20N8O6S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818294
• Molecular Formula: C19H20N8O6S2
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.09
• IUPAC Name: (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C(CC(=O)O)Sc4nn[nH]n4)CS[C@@H]23)cc1
• InChI: InChI=1S/C19H20N8O6S2/c20-8-3-1-7(2-4-8)12(21)15(30)22-13-16(31)27-14(18(32)33)9(6-34-17(13)27)10(5-11(28)29)35-19-23-25-26-24-19/h1-4,10,12-13,17H,5-6,20-21H2,(H,22,30)(H,28,29)(H,32,33)(H,23,24,25,26)/t10?,12?,13?,17-/m0/s1
• InChIKey: WBKOMXUUAWYQOL-CKQAVHPDSA-N
• XLogP: -0.84
• TPSA: 230.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818294) is (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C(CC(=O)O)Sc4nn[nH]n4)CS[C@@H]23)cc1.

What is the InChIKey of (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WBKOMXUUAWYQOL-CKQAVHPDSA-N. The full InChI is InChI=1S/C19H20N8O6S2/c20-8-3-1-7(2-4-8)12(21)15(30)22-13-16(31)27-14(18(32)33)9(6-34-17(13)27)10(5-11(28)29)35-19-23-25-26-24-19/h1-4,10,12-13,17H,5-6,20-21H2,(H,22,30)(H,28,29)(H,32,33)(H,23,24,25,26)/t10?,12?,13?,17-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 520.55 g/mol, XLogP of -0.84, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).