2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H29N5O8S2 — CID 88659842

About 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88659842) has the molecular formula C22H29N5O8S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88659842
• Molecular Formula: C22H29N5O8S2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H29N5O8S2/c1-6-35-26-13(12-9-37-21(23)24-12)16(28)25-14-17(29)27-15(11(7-32-5)8-36-18(14)27)19(30)33-10-34-20(31)22(2,3)4/h9,14,18H,6-8,10H2,1-5H3,(H2,23,24)(H,25,28)/b26-13+/t14?,18-/m1/s1
• InChIKey: XGNXRDBXRIJEDN-KIGSHXQXSA-N
• XLogP: 0.86
• TPSA: 171.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88659842) is 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is XGNXRDBXRIJEDN-KIGSHXQXSA-N. The full InChI is InChI=1S/C22H29N5O8S2/c1-6-35-26-13(12-9-37-21(23)24-12)16(28)25-14-17(29)27-15(11(7-32-5)8-36-18(14)27)19(30)33-10-34-20(31)22(2,3)4/h9,14,18H,6-8,10H2,1-5H3,(H2,23,24)(H,25,28)/b26-13+/t14?,18-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 0.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88659842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).