tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate

C36H39F2N5O8 — CID 161424575

About tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (PubChem CID 161424575) has the molecular formula C36H39F2N5O8 and a molecular weight of 707.73 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
• PubChem CID: 161424575
• Molecular Formula: C36H39F2N5O8
• Molecular Weight: 707.73 g/mol
• Exact Mass: 707.28
• IUPAC Name: tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C36H39F2N5O8/c1-36(2,3)51-35(48)43-26-13-9-14-29(50-28-17-16-23(37)20-24(28)38)32(26)40-30(43)21-42-18-10-11-22(33(42)46)19-27(44)25(39-34(47)49-6)12-7-8-15-31(45)41(4)5/h8-11,13-18,20,25H,7,12,19,21H2,1-6H3,(H,39,47)/b15-8+/t25-/m0/s1
• InChIKey: XZPTYEHKXPWQAB-HRDREGIBSA-N
• XLogP: 5.36
• TPSA: 151.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (CID 161424575) is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The InChIKey is XZPTYEHKXPWQAB-HRDREGIBSA-N. The full InChI is InChI=1S/C36H39F2N5O8/c1-36(2,3)51-35(48)43-26-13-9-14-29(50-28-17-16-23(37)20-24(28)38)32(26)40-30(43)21-42-18-10-11-22(33(42)46)19-27(44)25(39-34(47)49-6)12-7-8-15-31(45)41(4)5/h8-11,13-18,20,25H,7,12,19,21H2,1-6H3,(H,39,47)/b15-8+/t25-/m0/s1.

What are the key properties of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate has a molecular weight of 707.73 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 161424575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).