1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28N4O10S — CID 70406442

About 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70406442) has the molecular formula C24H28N4O10S and a molecular weight of 564.57 g/mol. Its IUPAC name is 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70406442
• Molecular Formula: C24H28N4O10S
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CS[C@H]2C(NC(=O)C(O)c3ccccc3C(=O)[C@H](C)N)C(=O)N12
• InChI: InChI=1S/C24H28N4O10S/c1-10(25)18(30)14-6-4-5-7-15(14)19(31)20(32)27-16-21(33)28-17(23(34)38-12(3)37-11(2)29)13(8-36-24(26)35)9-39-22(16)28/h4-7,10,12,16,19,22,31H,8-9,25H2,1-3H3,(H2,26,35)(H,27,32)/t10-,12?,16?,19?,22-/m0/s1
• InChIKey: LFIDVIMUNNXSLD-QASRRQJWSA-N
• XLogP: -0.55
• TPSA: 217.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70406442) is 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CS[C@H]2C(NC(=O)C(O)c3ccccc3C(=O)[C@H](C)N)C(=O)N12.

What is the InChIKey of 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LFIDVIMUNNXSLD-QASRRQJWSA-N. The full InChI is InChI=1S/C24H28N4O10S/c1-10(25)18(30)14-6-4-5-7-15(14)19(31)20(32)27-16-21(33)28-17(23(34)38-12(3)37-11(2)29)13(8-36-24(26)35)9-39-22(16)28/h4-7,10,12,16,19,22,31H,8-9,25H2,1-3H3,(H2,26,35)(H,27,32)/t10-,12?,16?,19?,22-/m0/s1.

What are the key properties of 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 564.57 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (6S)-7-[[2-[2-[(2S)-2-aminopropanoyl]phenyl]-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70406442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).