[(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate

C47H30F6N6O9S2 — CID 147686752

About [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate

[(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate (PubChem CID 147686752) has the molecular formula C47H30F6N6O9S2 and a molecular weight of 1000.91 g/mol. Its IUPAC name is [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate
• PubChem CID: 147686752
• Molecular Formula: C47H30F6N6O9S2
• Molecular Weight: 1000.91 g/mol
• Exact Mass: 1000.14
• IUPAC Name: [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate
• SMILES: C[C@@H](OS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)c2nc3ccccc3[nH]2)ccc1F)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)c2nc3ccccc3[nH]2)ccc1F
• InChI: InChI=1S/C47H30F6N6O9S2/c1-22(68-70(66,67)38-19-24(11-15-32(38)53)42(61)40(44(63)28-21-26(49)13-17-30(28)51)47-57-35-8-4-5-9-36(35)58-47)45(54)59-69(64,65)37-18-23(10-14-31(37)52)41(60)39(43(62)27-20-25(48)12-16-29(27)50)46-55-33-6-2-3-7-34(33)56-46/h2-22,60-61H,1H3,(H2,54,59)(H,55,56)(H,57,58)/t22-/m1/s1
• InChIKey: HGFGKPYHWOCMJQ-JOCHJYFZSA-N
• XLogP: 8.73
• TPSA: 247.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.91
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate?

The IUPAC name of [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate (CID 147686752) is [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate.

What is the SMILES notation for [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate?

The canonical SMILES for [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate is C[C@@H](OS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)c2nc3ccccc3[nH]2)ccc1F)C(N)=NS(=O)(=O)c1cc(C(O)=C(C(=O)c2cc(F)ccc2F)c2nc3ccccc3[nH]2)ccc1F.

What is the InChIKey of [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate?

The InChIKey is HGFGKPYHWOCMJQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C47H30F6N6O9S2/c1-22(68-70(66,67)38-19-24(11-15-32(38)53)42(61)40(44(63)28-21-26(49)13-17-30(28)51)47-57-35-8-4-5-9-36(35)58-47)45(54)59-69(64,65)37-18-23(10-14-31(37)52)41(60)39(43(62)27-20-25(48)12-16-29(27)50)46-55-33-6-2-3-7-34(33)56-46/h2-22,60-61H,1H3,(H2,54,59)(H,55,56)(H,57,58)/t22-/m1/s1.

What are the key properties of [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate?

[(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate has a molecular weight of 1000.91 g/mol, XLogP of 8.73, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-amino-1-[5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorophenyl]sulfonyliminopropan-2-yl] 5-[2-(1H-benzimidazol-2-yl)-3-(2,5-difluorophenyl)-1-hydroxy-3-oxoprop-1-enyl]-2-fluorobenzenesulfonate is sourced from PubChem (CID 147686752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).