(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17F3N6O6S3 — CID 88773053

About (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88773053) has the molecular formula C16H17F3N6O6S3 and a molecular weight of 542.54 g/mol. Its IUPAC name is (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88773053
• Molecular Formula: C16H17F3N6O6S3
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.03
• IUPAC Name: (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(S)CC(F)(F)F)[C@H]2SC1
• InChI: InChI=1S/C16H17F3N6O6S3/c17-16(18,19)3-7(32)11(28)20-9-12(29)25-10(14(30)31)6(4-33-13(9)25)5-34-15-21-22-23-24(15)2-1-8(26)27/h7,9,13,32H,1-5H2,(H,20,28)(H,26,27)(H,30,31)/t7?,9?,13-/m1/s1
• InChIKey: VZIZREYUUDVTQZ-UVASKYASSA-N
• XLogP: 0.23
• TPSA: 167.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88773053) is (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(S)CC(F)(F)F)[C@H]2SC1.

What is the InChIKey of (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VZIZREYUUDVTQZ-UVASKYASSA-N. The full InChI is InChI=1S/C16H17F3N6O6S3/c17-16(18,19)3-7(32)11(28)20-9-12(29)25-10(14(30)31)6(4-33-13(9)25)5-34-15-21-22-23-24(15)2-1-8(26)27/h7,9,13,32H,1-5H2,(H,20,28)(H,26,27)(H,30,31)/t7?,9?,13-/m1/s1.

What are the key properties of (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 542.54 g/mol, XLogP of 0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(4,4,4-trifluoro-2-sulfanylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88773053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).