7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24N8O9S2 — CID 3086469

About 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3086469) has the molecular formula C22H24N8O9S2 and a molecular weight of 608.62 g/mol. Its IUPAC name is 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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: 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 3086469
• Molecular Formula: C22H24N8O9S2
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.11
• IUPAC Name: 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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)C(O)c3ccc(NC(=O)OCC(N)C(=O)O)cc3)C2SC1
• InChI: InChI=1S/C22H24N8O9S2/c1-29-21(26-27-28-29)41-8-10-7-40-18-13(17(33)30(18)14(10)20(36)37)25-16(32)15(31)9-2-4-11(5-3-9)24-22(38)39-6-12(23)19(34)35/h2-5,12-13,15,18,31H,6-8,23H2,1H3,(H,24,38)(H,25,32)(H,34,35)(H,36,37)
• InChIKey: TWEYWFYAYRAFIF-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 252.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3086469) is 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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)C(O)c3ccc(NC(=O)OCC(N)C(=O)O)cc3)C2SC1.

What is the InChIKey of 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is TWEYWFYAYRAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O9S2/c1-29-21(26-27-28-29)41-8-10-7-40-18-13(17(33)30(18)14(10)20(36)37)25-16(32)15(31)9-2-4-11(5-3-9)24-22(38)39-6-12(23)19(34)35/h2-5,12-13,15,18,31H,6-8,23H2,1H3,(H,24,38)(H,25,32)(H,34,35)(H,36,37).

What are the key properties of 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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 608.62 g/mol, XLogP of -1.27, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-[(2-amino-2-carboxyethoxy)carbonylamino]phenyl]-2-hydroxyacetyl]amino]-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 3086469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).