2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H27N5O9S4 — CID 139720305

About 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139720305) has the molecular formula C24H27N5O9S4 and a molecular weight of 657.77 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139720305
• Molecular Formula: C24H27N5O9S4
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.07
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(CS(=O)(=O)Cc2cccs2)CS[C@@H]2C(NC(=O)/C(=N\O)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C24H27N5O9S4/c1-24(2,3)22(33)38-11-37-21(32)17-12(9-42(35,36)10-13-5-4-6-39-13)7-40-20-16(19(31)29(17)20)27-18(30)15(28-34)14-8-41-23(25)26-14/h4-6,8,16,20,34H,7,9-11H2,1-3H3,(H2,25,26)(H,27,30)/b28-15-/t16?,20-/m1/s1
• InChIKey: CNQRIERVRXZNMU-AIFYAXFNSA-N
• XLogP: 1.32
• TPSA: 207.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139720305) is 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(CS(=O)(=O)Cc2cccs2)CS[C@@H]2C(NC(=O)/C(=N\O)c3csc(N)n3)C(=O)N12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CNQRIERVRXZNMU-AIFYAXFNSA-N. The full InChI is InChI=1S/C24H27N5O9S4/c1-24(2,3)22(33)38-11-37-21(32)17-12(9-42(35,36)10-13-5-4-6-39-13)7-40-20-16(19(31)29(17)20)27-18(30)15(28-34)14-8-41-23(25)26-14/h4-6,8,16,20,34H,7,9-11H2,1-3H3,(H2,25,26)(H,27,30)/b28-15-/t16?,20-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 657.77 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiophen-2-ylmethylsulfonylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139720305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).