bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)

C83H110Br5F5N34O24S5 — CID 158302808

About bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)

bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate) (PubChem CID 158302808) has the molecular formula C83H110Br5F5N34O24S5 and a molecular weight of 2622.85 g/mol. Its IUPAC name is bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate).

Molecular Properties

• Compound Name: bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)
• PubChem CID: 158302808
• Molecular Formula: C83H110Br5F5N34O24S5
• Molecular Weight: 2622.85 g/mol
• Exact Mass: 2616.29
• IUPAC Name: bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)
• SMILES: CC(C)OS(=O)(=O)N1CC[C@@](C)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)OS(=O)(=O)N1CC[C@@](C)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)OS(=O)(=O)N1CC[C@@](O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/2C18H24BrFN6O5S.C17H22BrFN6O6S.2C15H20BrFN8O4S/c2*1-11(2)30-32(28,29)26-7-6-18(3,10-26)9-21-16-15(24-31-25-16)17(23-27)22-12-4-5-14(20)13(19)8-12;1-10(2)30-32(28,29)25-6-5-17(26,9-25)8-20-15-14(23-31-24-15)16(22-27)21-11-3-4-13(19)12(18)7-11;2*1-19-30(27,28)25-5-4-15(18,8-25)7-20-13-12(23-29-24-13)14(22-26)21-9-2-3-11(17)10(16)6-9/h2*4-5,8,11,27H,6-7,9-10H2,1-3H3,(H,21,25)(H,22,23);3-4,7,10,26-27H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,22);2*2-3,6,19,26H,4-5,7-8,18H2,1H3,(H,20,24)(H,21,22)/t2*18-;17-;2*15-/m00111/s1
• InChIKey: GMRXMVRPWANSIJ-RAOFVBLLSA-N
• XLogP: 7.81
• TPSA: 788.77 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 46
• Rotatable Bonds: 38
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2622.85
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)?

The IUPAC name of bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate) (CID 158302808) is bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate).

What is the SMILES notation for bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)?

The canonical SMILES for bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate) is CC(C)OS(=O)(=O)N1CC[C@@](C)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)OS(=O)(=O)N1CC[C@@](C)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CC(C)OS(=O)(=O)N1CC[C@@](O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CNS(=O)(=O)N1CC[C@@](N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.

What is the InChIKey of bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)?

The InChIKey is GMRXMVRPWANSIJ-RAOFVBLLSA-N. The full InChI is InChI=1S/2C18H24BrFN6O5S.C17H22BrFN6O6S.2C15H20BrFN8O4S/c2*1-11(2)30-32(28,29)26-7-6-18(3,10-26)9-21-16-15(24-31-25-16)17(23-27)22-12-4-5-14(20)13(19)8-12;1-10(2)30-32(28,29)25-6-5-17(26,9-25)8-20-15-14(23-31-24-15)16(22-27)21-11-3-4-13(19)12(18)7-11;2*1-19-30(27,28)25-5-4-15(18,8-25)7-20-13-12(23-29-24-13)14(22-26)21-9-2-3-11(17)10(16)6-9/h2*4-5,8,11,27H,6-7,9-10H2,1-3H3,(H,21,25)(H,22,23);3-4,7,10,26-27H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,22);2*2-3,6,19,26H,4-5,7-8,18H2,1H3,(H,20,24)(H,21,22)/t2*18-;17-;2*15-/m00111/s1.

What are the key properties of bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate)?

bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate) has a molecular weight of 2622.85 g/mol, XLogP of 7.81, 38 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[[(3R)-3-amino-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide);propan-2-yl (3R)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxypyrrolidine-1-sulfonate;bis(propan-2-yl (3S)-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylpyrrolidine-1-sulfonate) is sourced from PubChem (CID 158302808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).