(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N6O8PS2 — CID 22805062

About (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22805062) has the molecular formula C18H19N6O8PS2 and a molecular weight of 542.49 g/mol. Its IUPAC name is (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22805062
• Molecular Formula: C18H19N6O8PS2
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.04
• IUPAC Name: (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(C(CP(=O)(O)O)Sc2nn[nH]n2)CS[C@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C18H19N6O8PS2/c25-13(8-4-2-1-3-5-8)14(26)19-11-15(27)24-12(17(28)29)9(7-34-16(11)24)10(6-33(30,31)32)35-18-20-22-23-21-18/h1-5,10-11,13,16,25H,6-7H2,(H,19,26)(H,28,29)(H2,30,31,32)(H,20,21,22,23)/t10?,11-,13?,16+/m1/s1
• InChIKey: ZWJMBMSUFHKFBQ-TXPICOKWSA-N
• XLogP: -0.69
• TPSA: 218.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22805062) is (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C(CP(=O)(O)O)Sc2nn[nH]n2)CS[C@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12.

What is the InChIKey of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZWJMBMSUFHKFBQ-TXPICOKWSA-N. The full InChI is InChI=1S/C18H19N6O8PS2/c25-13(8-4-2-1-3-5-8)14(26)19-11-15(27)24-12(17(28)29)9(7-34-16(11)24)10(6-33(30,31)32)35-18-20-22-23-21-18/h1-5,10-11,13,16,25H,6-7H2,(H,19,26)(H,28,29)(H2,30,31,32)(H,20,21,22,23)/t10?,11-,13?,16+/m1/s1.

What are the key properties of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 542.49 g/mol, XLogP of -0.69, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22805062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).