ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate

C38H39BrN2O11S2 — CID 155534973

About ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate

ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate (PubChem CID 155534973) has the molecular formula C38H39BrN2O11S2 and a molecular weight of 843.77 g/mol. Its IUPAC name is ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate
• PubChem CID: 155534973
• Molecular Formula: C38H39BrN2O11S2
• Molecular Weight: 843.77 g/mol
• Exact Mass: 842.12
• IUPAC Name: ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate
• SMILES: CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
• InChI: InChI=1S/C38H39BrN2O11S2/c1-3-48-53(44,45)23-21-27-5-13-33(14-6-27)51-35-25-41(26-36(35)52-34-15-7-28(8-16-34)22-24-54(46,47)49-4-2)38(43)37(42)40-30-11-19-32(20-12-30)50-31-17-9-29(39)10-18-31/h5-21,23,35-36H,3-4,22,24-26H2,1-2H3,(H,40,42)/b23-21+/t35-,36-/m1/s1
• InChIKey: IJAOAINQBZFHMD-HHMZHPJXSA-N
• XLogP: 6.16
• TPSA: 163.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.77
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?

The IUPAC name of ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate (CID 155534973) is ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate.

What is the SMILES notation for ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?

The canonical SMILES for ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate is CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1.

What is the InChIKey of ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?

The InChIKey is IJAOAINQBZFHMD-HHMZHPJXSA-N. The full InChI is InChI=1S/C38H39BrN2O11S2/c1-3-48-53(44,45)23-21-27-5-13-33(14-6-27)51-35-25-41(26-36(35)52-34-15-7-28(8-16-34)22-24-54(46,47)49-4-2)38(43)37(42)40-30-11-19-32(20-12-30)50-31-17-9-29(39)10-18-31/h5-21,23,35-36H,3-4,22,24-26H2,1-2H3,(H,40,42)/b23-21+/t35-,36-/m1/s1.

What are the key properties of ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?

ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate has a molecular weight of 843.77 g/mol, XLogP of 6.16, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate is sourced from PubChem (CID 155534973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).