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

C20H23N7O7S3 — CID 154207322

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

7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154207322) has the molecular formula C20H23N7O7S3 and a molecular weight of 569.65 g/mol. Its IUPAC name is 7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154207322
• Molecular Formula: C20H23N7O7S3
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.08
• IUPAC Name: 7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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(N)c3ccc(O)c(CS(C)(=O)=O)c3)C2SC1
• InChI: InChI=1S/C20H23N7O7S3/c1-26-20(23-24-25-26)36-7-11-6-35-18-14(17(30)27(18)15(11)19(31)32)22-16(29)13(21)9-3-4-12(28)10(5-9)8-37(2,33)34/h3-5,13-14,18,28H,6-8,21H2,1-2H3,(H,22,29)(H,31,32)
• InChIKey: WNKGVUZNLDPTJX-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 210.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154207322) is 7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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(N)c3ccc(O)c(CS(C)(=O)=O)c3)C2SC1.

What is the InChIKey of 7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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 WNKGVUZNLDPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O7S3/c1-26-20(23-24-25-26)36-7-11-6-35-18-14(17(30)27(18)15(11)19(31)32)22-16(29)13(21)9-3-4-12(28)10(5-9)8-37(2,33)34/h3-5,13-14,18,28H,6-8,21H2,1-2H3,(H,22,29)(H,31,32).

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

7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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 569.65 g/mol, XLogP of -1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-amino-2-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]acetyl]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 154207322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).