(6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H29N7O9S3 — CID 70600031

About (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70600031) has the molecular formula C24H29N7O9S3 and a molecular weight of 655.74 g/mol. Its IUPAC name is (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70600031
• Molecular Formula: C24H29N7O9S3
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.12
• IUPAC Name: (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@H]12)c1ccc(O)cc1
• InChI: InChI=1S/C24H29N7O9S3/c1-24(2,3)40-22(37)15(12-4-6-14(32)7-5-12)18(33)26-16-19(34)31-17(21(35)36)13(10-41-20(16)31)11-42-23-27-28-29-30(23)8-9-43(25,38)39/h4-7,15-16,20,32H,8-11H2,1-3H3,(H,26,33)(H,35,36)(H2,25,38,39)/t15?,16?,20-/m1/s1
• InChIKey: RPAPRHIPOPPTBG-ALLBUHFWSA-N
• XLogP: -0.38
• TPSA: 237.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70600031) is (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@H]12)c1ccc(O)cc1.

What is the InChIKey of (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RPAPRHIPOPPTBG-ALLBUHFWSA-N. The full InChI is InChI=1S/C24H29N7O9S3/c1-24(2,3)40-22(37)15(12-4-6-14(32)7-5-12)18(33)26-16-19(34)31-17(21(35)36)13(10-41-20(16)31)11-42-23-27-28-29-30(23)8-9-43(25,38)39/h4-7,15-16,20,32H,8-11H2,1-3H3,(H,26,33)(H,35,36)(H2,25,38,39)/t15?,16?,20-/m1/s1.

What are the key properties of (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 655.74 g/mol, XLogP of -0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70600031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).