methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide

C39H46BrClF3N5O5S2 — CID 86702239

About methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide

methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide (PubChem CID 86702239) has the molecular formula C39H46BrClF3N5O5S2 and a molecular weight of 901.31 g/mol. Its IUPAC name is methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide.

Molecular Properties

• Compound Name: methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide
• PubChem CID: 86702239
• Molecular Formula: C39H46BrClF3N5O5S2
• Molecular Weight: 901.31 g/mol
• Exact Mass: 899.18
• IUPAC Name: methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide
• SMILES: COC(=O)[C@@H](C)N(CCC[N+]12CCN(CC1)CC2)S(=O)(=O)c1cc(F)c(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1.[Br-]
• InChI: InChI=1S/C39H46ClF3N5O5S2.BrH/c1-26(37(49)53-5)46(13-6-17-48-18-14-45(15-19-48)16-20-48)55(50,51)30-22-33(42)31(34(43)23-30)25-54-38-44-24-36(47(38)29-10-8-28(41)9-11-29)39(2,3)27-7-12-32(40)35(21-27)52-4;/h7-12,21-24,26H,6,13-20,25H2,1-5H3;1H/q+1;/p-1/t26-;/m1./s1
• InChIKey: PBVLQUDAHOFDKB-UFTMZEDQSA-M
• XLogP: 3.66
• TPSA: 93.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	901.31
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide?

The IUPAC name of methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide (CID 86702239) is methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide.

What is the SMILES notation for methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide?

The canonical SMILES for methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide is COC(=O)[C@@H](C)N(CCC[N+]12CCN(CC1)CC2)S(=O)(=O)c1cc(F)c(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1.[Br-].

What is the InChIKey of methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide?

The InChIKey is PBVLQUDAHOFDKB-UFTMZEDQSA-M. The full InChI is InChI=1S/C39H46ClF3N5O5S2.BrH/c1-26(37(49)53-5)46(13-6-17-48-18-14-45(15-19-48)16-20-48)55(50,51)30-22-33(42)31(34(43)23-30)25-54-38-44-24-36(47(38)29-10-8-28(41)9-11-29)39(2,3)27-7-12-32(40)35(21-27)52-4;/h7-12,21-24,26H,6,13-20,25H2,1-5H3;1H/q+1;/p-1/t26-;/m1./s1.

What are the key properties of methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide?

methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide has a molecular weight of 901.31 g/mol, XLogP of 3.66, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate bromide is sourced from PubChem (CID 86702239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).