2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H27N3O10S — CID 139725822

About 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139725822) has the molecular formula C26H27N3O10S and a molecular weight of 573.58 g/mol. Its IUPAC name is 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139725822
• Molecular Formula: C26H27N3O10S
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)OCCOC(=O)C1=C(COC(N)=O)CS[C@@H]2C(NC(=O)OCc3ccc4ccccc4c3)C(=O)N12
• InChI: InChI=1S/C26H27N3O10S/c1-2-35-26(34)37-10-9-36-23(31)20-18(13-38-24(27)32)14-40-22-19(21(30)29(20)22)28-25(33)39-12-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,19,22H,2,9-10,12-14H2,1H3,(H2,27,32)(H,28,33)/t19?,22-/m1/s1
• InChIKey: DVWDFZXQEKADSV-AVKWCDSFSA-N
• XLogP: 2.42
• TPSA: 172.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139725822) is 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)OCCOC(=O)C1=C(COC(N)=O)CS[C@@H]2C(NC(=O)OCc3ccc4ccccc4c3)C(=O)N12.

What is the InChIKey of 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DVWDFZXQEKADSV-AVKWCDSFSA-N. The full InChI is InChI=1S/C26H27N3O10S/c1-2-35-26(34)37-10-9-36-23(31)20-18(13-38-24(27)32)14-40-22-19(21(30)29(20)22)28-25(33)39-12-15-7-8-16-5-3-4-6-17(16)11-15/h3-8,11,19,22H,2,9-10,12-14H2,1H3,(H2,27,32)(H,28,33)/t19?,22-/m1/s1.

What are the key properties of 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 573.58 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxycarbonyloxyethyl (6R)-3-(carbamoyloxymethyl)-7-(naphthalen-2-ylmethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139725822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).