(6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H19N7O7S2 — CID 22839349

About (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22839349) has the molecular formula C16H19N7O7S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22839349
• Molecular Formula: C16H19N7O7S2
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.08
• IUPAC Name: (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC=O)(NC(=O)CCCC(=O)O)[C@@H]2SC1
• InChI: InChI=1S/C16H19N7O7S2/c1-22-15(19-20-21-22)32-6-8-5-31-14-16(17-7-24,13(30)23(14)11(8)12(28)29)18-9(25)3-2-4-10(26)27/h7,14H,2-6H2,1H3,(H,17,24)(H,18,25)(H,26,27)(H,28,29)/t14-,16?/m0/s1
• InChIKey: CWFAHHHNQFKVEE-LBAUFKAWSA-N
• XLogP: -1.63
• TPSA: 196.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22839349) is (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC=O)(NC(=O)CCCC(=O)O)[C@@H]2SC1.

What is the InChIKey of (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CWFAHHHNQFKVEE-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H19N7O7S2/c1-22-15(19-20-21-22)32-6-8-5-31-14-16(17-7-24,13(30)23(14)11(8)12(28)29)18-9(25)3-2-4-10(26)27/h7,14H,2-6H2,1H3,(H,17,24)(H,18,25)(H,26,27)(H,28,29)/t14-,16?/m0/s1.

What are the key properties of (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of -1.63, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-(4-carboxybutanoylamino)-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22839349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).