(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H32N7O9PS4 — CID 57031058

About (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57031058) has the molecular formula C28H32N7O9PS4 and a molecular weight of 769.85 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57031058
• Molecular Formula: C28H32N7O9PS4
• Molecular Weight: 769.85 g/mol
• Exact Mass: 769.09
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOP(=O)(Nc1nc(CON=CC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(CSc4cnns4)CS[C@H]23)cs1)OCC
• InChI: InChI=1S/C28H32N7O9PS4/c1-4-43-45(39,44-5-2)33-28-31-19(16-48-28)13-42-30-10-21(36)32-23-25(37)35-24(27(38)41-12-17-6-8-20(40-3)9-7-17)18(15-47-26(23)35)14-46-22-11-29-34-49-22/h6-11,16,23,26H,4-5,12-15H2,1-3H3,(H,32,36)(H,31,33,39)/t23-,26-/m1/s1
• InChIKey: APDVBPMAVFQVPN-ZEQKJWHPSA-N
• XLogP: 4.29
• TPSA: 192.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.85
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57031058) is (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOP(=O)(Nc1nc(CON=CC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(CSc4cnns4)CS[C@H]23)cs1)OCC.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is APDVBPMAVFQVPN-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H32N7O9PS4/c1-4-43-45(39,44-5-2)33-28-31-19(16-48-28)13-42-30-10-21(36)32-23-25(37)35-24(27(38)41-12-17-6-8-20(40-3)9-7-17)18(15-47-26(23)35)14-46-22-11-29-34-49-22/h6-11,16,23,26H,4-5,12-15H2,1-3H3,(H,32,36)(H,31,33,39)/t23-,26-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 769.85 g/mol, XLogP of 4.29, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[2-[[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).