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

C39H45F2N5O8 — CID 160804261

IUPACtert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C39H45F2N5O8/c1-38(2,3)53-36(50)42-27(14-9-10-17-33(48)44(7)8)29(47)21-24-13-12-20-45(35(24)49)23-32-43-34-28(46(32)37(51)54-39(4,5)6)15-11-16-31(34)52-30-19-18-25(40)22-26(30)41/h10-13,15-20,22,27H,9,14,21,23H2,1-8H3,(H,42,50)/b17-10+/t27-/m0/s1
InChIKeyOHDAALOVPCYUQU-NHHXKRIFSA-N
MW749.81 g/mol
LogP6.53
Rot. Bonds12

About tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (PubChem CID 160804261) has the molecular formula C39H45F2N5O8 and a molecular weight of 749.81 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
PubChem CID160804261
Molecular FormulaC39H45F2N5O8
Molecular Weight749.81 g/mol
Exact Mass749.32
IUPAC Nametert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C39H45F2N5O8/c1-38(2,3)53-36(50)42-27(14-9-10-17-33(48)44(7)8)29(47)21-24-13-12-20-45(35(24)49)23-32-43-34-28(46(32)37(51)54-39(4,5)6)15-11-16-31(34)52-30-19-18-25(40)22-26(30)41/h10-13,15-20,22,27H,9,14,21,23H2,1-8H3,(H,42,50)/b17-10+/t27-/m0/s1
InChIKeyOHDAALOVPCYUQU-NHHXKRIFSA-N
XLogP6.53
TPSA151.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.81
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (CID 160804261) is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is CN(C)C(=O)/C=C/CC[C@H](NC(=O)OC(C)(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-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?
The InChIKey is OHDAALOVPCYUQU-NHHXKRIFSA-N. The full InChI is InChI=1S/C39H45F2N5O8/c1-38(2,3)53-36(50)42-27(14-9-10-17-33(48)44(7)8)29(47)21-24-13-12-20-45(35(24)49)23-32-43-34-28(46(32)37(51)54-39(4,5)6)15-11-16-31(34)52-30-19-18-25(40)22-26(30)41/h10-13,15-20,22,27H,9,14,21,23H2,1-8H3,(H,42,50)/b17-10+/t27-/m0/s1.
What are the key properties of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate has a molecular weight of 749.81 g/mol, XLogP of 6.53, 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-[(2-methylpropan-2-yl)oxycarbonylamino]-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 160804261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).