[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid

C35H36BF2N11O15 — CID 140709742

About [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid

[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid (PubChem CID 140709742) has the molecular formula C35H36BF2N11O15 and a molecular weight of 899.54 g/mol. Its IUPAC name is [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid.

Molecular Properties

• Compound Name: [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid
• PubChem CID: 140709742
• Molecular Formula: C35H36BF2N11O15
• Molecular Weight: 899.54 g/mol
• Exact Mass: 899.25
• IUPAC Name: [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid
• SMILES: CC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5OC([N+](=O)[O-])[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C([N+](=O)[O-])([N+](=O)[O-])C1(OB(O)O)[N+](=O)[O-]
• InChI: InChI=1S/C35H36BF2N11O15/c1-22(2)44-32(50)45(34(47(55)56,48(57)58)35(44,49(59)60)64-36(51)52)26-6-4-24(5-7-26)41-13-15-42(16-14-41)25-8-10-27(11-9-25)61-18-30-62-31(46(53)54)33(63-30,19-43-21-39-20-40-43)28-12-3-23(37)17-29(28)38/h3-12,17,20-22,30-31,51-52H,13-16,18-19H2,1-2H3/t30-,31?,33+,35?/m1/s1
• InChIKey: OUZMLCILYWWMJU-GHDPLOEWSA-N
• XLogP: 1.61
• TPSA: 310.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.54
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid?

The IUPAC name of [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid (CID 140709742) is [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid.

What is the SMILES notation for [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid?

The canonical SMILES for [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid is CC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5OC([N+](=O)[O-])[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C([N+](=O)[O-])([N+](=O)[O-])C1(OB(O)O)[N+](=O)[O-].

What is the InChIKey of [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid?

The InChIKey is OUZMLCILYWWMJU-GHDPLOEWSA-N. The full InChI is InChI=1S/C35H36BF2N11O15/c1-22(2)44-32(50)45(34(47(55)56,48(57)58)35(44,49(59)60)64-36(51)52)26-6-4-24(5-7-26)41-13-15-42(16-14-41)25-8-10-27(11-9-25)61-18-30-62-31(46(53)54)33(63-30,19-43-21-39-20-40-43)28-12-3-23(37)17-29(28)38/h3-12,17,20-22,30-31,51-52H,13-16,18-19H2,1-2H3/t30-,31?,33+,35?/m1/s1.

What are the key properties of [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid?

[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid has a molecular weight of 899.54 g/mol, XLogP of 1.61, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-5-nitro-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4,5,5-trinitro-2-oxo-3-propan-2-ylimidazolidin-4-yl]oxyboronic acid is sourced from PubChem (CID 140709742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).