tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

C36H37F4N5O8 — CID 158785613

IUPACtert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H37F4N5O8/c1-36(2,3)53-35(50)45-25-18-23(39)30(40)32(52-27-14-13-21(37)17-22(27)38)31(25)42-28(45)19-44-15-9-10-20(33(44)48)16-26(46)24(41-34(49)51-6)11-7-8-12-29(47)43(4)5/h8-10,12-15,17-18,24H,7,11,16,19H2,1-6H3,(H,41,49)/b12-8+/t24-/m0/s1
InChIKeyTXSUVMAHYIDDQJ-JIWMQAFSSA-N
MW743.71 g/mol
LogP5.64
Rot. Bonds12

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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 158785613) has the molecular formula C36H37F4N5O8 and a molecular weight of 743.71 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]-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
PubChem CID158785613
Molecular FormulaC36H37F4N5O8
Molecular Weight743.71 g/mol
Exact Mass743.26
IUPAC Nametert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H37F4N5O8/c1-36(2,3)53-35(50)45-25-18-23(39)30(40)32(52-27-14-13-21(37)17-22(27)38)31(25)42-28(45)19-44-15-9-10-20(33(44)48)16-26(46)24(41-34(49)51-6)11-7-8-12-29(47)43(4)5/h8-10,12-15,17-18,24H,7,11,16,19H2,1-6H3,(H,41,49)/b12-8+/t24-/m0/s1
InChIKeyTXSUVMAHYIDDQJ-JIWMQAFSSA-N
XLogP5.64
TPSA151.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.71
LogP ≤ 55.64
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-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-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-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate (CID 158785613) 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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=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]-5,6-difluorobenzimidazole-1-carboxylate?
The InChIKey is TXSUVMAHYIDDQJ-JIWMQAFSSA-N. The full InChI is InChI=1S/C36H37F4N5O8/c1-36(2,3)53-35(50)45-25-18-23(39)30(40)32(52-27-14-13-21(37)17-22(27)38)31(25)42-28(45)19-44-15-9-10-20(33(44)48)16-26(46)24(41-34(49)51-6)11-7-8-12-29(47)43(4)5/h8-10,12-15,17-18,24H,7,11,16,19H2,1-6H3,(H,41,49)/b12-8+/t24-/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]-5,6-difluorobenzimidazole-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]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 743.71 g/mol, XLogP of 5.64, 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]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 158785613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).