(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H26N2O9S2 — CID 88652145

About (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88652145) has the molecular formula C27H26N2O9S2 and a molecular weight of 586.64 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88652145
• Molecular Formula: C27H26N2O9S2
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.11
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CSC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)CS[C@@H]3[C@H](N)C(=O)N23)cc1
• InChI: InChI=1S/C27H26N2O9S2/c1-14(30)37-20-9-6-17(10-21(20)38-15(2)31)27(34)40-13-18-12-39-25-22(28)24(32)29(25)23(18)26(33)36-11-16-4-7-19(35-3)8-5-16/h4-10,22,25H,11-13,28H2,1-3H3/t22-,25-/m1/s1
• InChIKey: NQTIGVGWBOTLML-RCZVLFRGSA-N
• XLogP: 2.66
• TPSA: 151.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88652145) is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)CS[C@@H]3[C@H](N)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NQTIGVGWBOTLML-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H26N2O9S2/c1-14(30)37-20-9-6-17(10-21(20)38-15(2)31)27(34)40-13-18-12-39-25-22(28)24(32)29(25)23(18)26(33)36-11-16-4-7-19(35-3)8-5-16/h4-10,22,25H,11-13,28H2,1-3H3/t22-,25-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 586.64 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88652145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).