2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid

C28H27Cl2N3O7S — CID 139345229

About 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid

2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid (PubChem CID 139345229) has the molecular formula C28H27Cl2N3O7S and a molecular weight of 620.51 g/mol. Its IUPAC name is 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid
• PubChem CID: 139345229
• Molecular Formula: C28H27Cl2N3O7S
• Molecular Weight: 620.51 g/mol
• Exact Mass: 619.09
• IUPAC Name: 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid
• SMILES: O=CN(CCS(=O)(=O)O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C28H27Cl2N3O7S/c29-22-2-1-3-23(30)25(22)26-21(27(40-31-26)16-4-5-16)14-39-24-13-19-12-20(24)28(35)33(19)18-8-6-17(7-9-18)32(15-34)10-11-41(36,37)38/h1-3,6-9,15-16,19-20,24H,4-5,10-14H2,(H,36,37,38)/t19-,20+,24+/m0/s1
• InChIKey: JKKTVIBSPMUEBT-DCLXLUIPSA-N
• XLogP: 5.09
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid?

The IUPAC name of 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid (CID 139345229) is 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid.

What is the SMILES notation for 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid?

The canonical SMILES for 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid is O=CN(CCS(=O)(=O)O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

What is the InChIKey of 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid?

The InChIKey is JKKTVIBSPMUEBT-DCLXLUIPSA-N. The full InChI is InChI=1S/C28H27Cl2N3O7S/c29-22-2-1-3-23(30)25(22)26-21(27(40-31-26)16-4-5-16)14-39-24-13-19-12-20(24)28(35)33(19)18-8-6-17(7-9-18)32(15-34)10-11-41(36,37)38/h1-3,6-9,15-16,19-20,24H,4-5,10-14H2,(H,36,37,38)/t19-,20+,24+/m0/s1.

What are the key properties of 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid?

2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid has a molecular weight of 620.51 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-formylanilino]ethanesulfonic acid is sourced from PubChem (CID 139345229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).