[(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H28BrN3O10S — CID 10507707

About [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10507707) has the molecular formula C21H28BrN3O10S and a molecular weight of 594.44 g/mol. Its IUPAC name is [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10507707
• Molecular Formula: C21H28BrN3O10S
• Molecular Weight: 594.44 g/mol
• Exact Mass: 593.07
• IUPAC Name: [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)CC(=O)CBr)C(=O)N12
• InChI: InChI=1S/C21H28BrN3O10S/c1-10(2)33-21(31)35-11(3)34-19(29)16-12(8-32-20(30)24(4)5)9-36-18-15(17(28)25(16)18)23-14(27)6-13(26)7-22/h10-11,15,18H,6-9H2,1-5H3,(H,23,27)/t11?,15-,18-/m1/s1
• InChIKey: ACFZITFSZXOIRY-CNLMCJLYSA-N
• XLogP: 1.14
• TPSA: 157.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.44
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10507707) is [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)CC(=O)CBr)C(=O)N12.

What is the InChIKey of [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ACFZITFSZXOIRY-CNLMCJLYSA-N. The full InChI is InChI=1S/C21H28BrN3O10S/c1-10(2)33-21(31)35-11(3)34-19(29)16-12(8-32-20(30)24(4)5)9-36-18-15(17(28)25(16)18)23-14(27)6-13(26)7-22/h10-11,15,18H,6-9H2,1-5H3,(H,23,27)/t11?,15-,18-/m1/s1.

What are the key properties of [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 594.44 g/mol, XLogP of 1.14, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10507707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).