(6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N7O7S3 — CID 88789588

About (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88789588) has the molecular formula C18H19N7O7S3 and a molecular weight of 541.59 g/mol. Its IUPAC name is (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88789588
• Molecular Formula: C18H19N7O7S3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.05
• IUPAC Name: (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12
• InChI: InChI=1S/C18H19N7O7S3/c19-11-4-2-1-3-9(11)5-12(26)20-13-15(27)25-14(17(28)29)10(6-33-16(13)25)7-34-18-21-22-23-24(18)8-35(30,31)32/h1-4,13,16H,5-8,19H2,(H,20,26)(H,28,29)(H,30,31,32)/t13?,16-/m1/s1
• InChIKey: HUUTVDWTBJWWGO-FQNRMIAFSA-N
• XLogP: -0.83
• TPSA: 210.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88789588) is (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HUUTVDWTBJWWGO-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H19N7O7S3/c19-11-4-2-1-3-9(11)5-12(26)20-13-15(27)25-14(17(28)29)10(6-33-16(13)25)7-34-18-21-22-23-24(18)8-35(30,31)32/h1-4,13,16H,5-8,19H2,(H,20,26)(H,28,29)(H,30,31,32)/t13?,16-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 541.59 g/mol, XLogP of -0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-aminophenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88789588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).