3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H27N3O10S2 — CID 22757813

About 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22757813) has the molecular formula C26H27N3O10S2 and a molecular weight of 605.65 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22757813
• Molecular Formula: C26H27N3O10S2
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.11
• IUPAC Name: 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc(COC(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC32)c2cccs2)cc1
• InChI: InChI=1S/C26H27N3O10S2/c1-14(30)38-12-16-13-41-24-26(37-3,23(34)29(24)20(16)22(32)33)28-21(31)19(18-5-4-10-40-18)27-25(35)39-11-15-6-8-17(36-2)9-7-15/h4-10,19,24H,11-13H2,1-3H3,(H,27,35)(H,28,31)(H,32,33)
• InChIKey: WEVQADSZFVWBQP-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22757813) is 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(COC(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(COC(C)=O)CSC32)c2cccs2)cc1.

What is the InChIKey of 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WEVQADSZFVWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O10S2/c1-14(30)38-12-16-13-41-24-26(37-3,23(34)29(24)20(16)22(32)33)28-21(31)19(18-5-4-10-40-18)27-25(35)39-11-15-6-8-17(36-2)9-7-15/h4-10,19,24H,11-13H2,1-3H3,(H,27,35)(H,28,31)(H,32,33).

What are the key properties of 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 605.65 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22757813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).