(6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54155435) has the molecular formula C26H25N3O13S3 and a molecular weight of 683.70 g/mol. Its IUPAC name is (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54155435
Molecular Formula	C26H25N3O13S3
Molecular Weight	683.70 g/mol
Exact Mass	683.05
IUPAC Name	(6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CCOC(=O)NS(=O)(=O)c1ccccc1C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)[C@@H]2SC1
InChI	InChI=1S/C26H25N3O13S3/c1-2-41-26(35)28-44(36,37)17-11-7-6-10-16(17)25(34)42-12-15-13-43-23-18(22(31)29(23)19(15)24(32)33)27-21(30)20(45(38,39)40)14-8-4-3-5-9-14/h3-11,18,20,23H,2,12-13H2,1H3,(H,27,30)(H,28,35)(H,32,33)(H,38,39,40)/t18-,20?,23+/m1/s1
InChIKey	OKSIZWKBKFCKOP-RAWUHTOPSA-N
XLogP	0.65
TPSA	239.85 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.70
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54155435) is (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)NS(=O)(=O)c1ccccc1C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OKSIZWKBKFCKOP-RAWUHTOPSA-N. The full InChI is InChI=1S/C26H25N3O13S3/c1-2-41-26(35)28-44(36,37)17-11-7-6-10-16(17)25(34)42-12-15-13-43-23-18(22(31)29(23)19(15)24(32)33)27-21(30)20(45(38,39)40)14-8-4-3-5-9-14/h3-11,18,20,23H,2,12-13H2,1H3,(H,27,30)(H,28,35)(H,32,33)(H,38,39,40)/t18-,20?,23+/m1/s1.

What are the key properties of (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 683.70 g/mol, XLogP of 0.65, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[[2-(ethoxycarbonylsulfamoyl)benzoyl]oxymethyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54155435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).