[2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H23N5O10S2 — CID 54119487

About [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54119487) has the molecular formula C20H23N5O10S2 and a molecular weight of 557.56 g/mol. Its IUPAC name is [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54119487
• Molecular Formula: C20H23N5O10S2
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.09
• IUPAC Name: [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCOC(=O)COC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C20H23N5O10S2/c1-9(26)33-4-10-6-36-18-14(23-16(28)13(24-32-3)11-7-37-20(21)22-11)17(29)25(18)15(10)19(30)34-5-12(27)35-8-31-2/h7,14,18H,4-6,8H2,1-3H3,(H2,21,22)(H,23,28)/t14-,18-/m1/s1
• InChIKey: NMQFPYKWBPYGCP-RDTXWAMCSA-N
• XLogP: -1.02
• TPSA: 198.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54119487) is [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCOC(=O)COC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12.

What is the InChIKey of [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NMQFPYKWBPYGCP-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H23N5O10S2/c1-9(26)33-4-10-6-36-18-14(23-16(28)13(24-32-3)11-7-37-20(21)22-11)17(29)25(18)15(10)19(30)34-5-12(27)35-8-31-2/h7,14,18H,4-6,8H2,1-3H3,(H2,21,22)(H,23,28)/t14-,18-/m1/s1.

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

[2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 557.56 g/mol, XLogP of -1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methoxymethoxy)-2-oxoethyl] (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54119487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).