tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

C36H38F4N6O8 — CID 146363783

IUPACtert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-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)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H38F4N6O8/c1-36(2,3)54-35(51)46-26-17-23(39)29(40)31(53-19-20-13-14-21(37)16-22(20)38)30(26)43-27(46)18-45-15-9-11-25(33(45)49)41-32(48)24(42-34(50)52-6)10-7-8-12-28(47)44(4)5/h8-9,11-17,24H,7,10,18-19H2,1-6H3,(H,41,48)(H,42,50)/b12-8+/t24-/m0/s1
InChIKeyYBKFGHFZPXIDCZ-JIWMQAFSSA-N
MW758.73 g/mol
LogP5.25
Rot. Bonds12

About tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 146363783) has the molecular formula C36H38F4N6O8 and a molecular weight of 758.73 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
PubChem CID146363783
Molecular FormulaC36H38F4N6O8
Molecular Weight758.73 g/mol
Exact Mass758.27
IUPAC Nametert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-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)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H38F4N6O8/c1-36(2,3)54-35(51)46-26-17-23(39)29(40)31(53-19-20-13-14-21(37)16-22(20)38)30(26)43-27(46)18-45-15-9-11-25(33(45)49)41-32(48)24(42-34(50)52-6)10-7-8-12-28(47)44(4)5/h8-9,11-17,24H,7,10,18-19H2,1-6H3,(H,41,48)(H,42,50)/b12-8+/t24-/m0/s1
InChIKeyYBKFGHFZPXIDCZ-JIWMQAFSSA-N
XLogP5.25
TPSA163.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.73
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-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-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (CID 146363783) is tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-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)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
The InChIKey is YBKFGHFZPXIDCZ-JIWMQAFSSA-N. The full InChI is InChI=1S/C36H38F4N6O8/c1-36(2,3)54-35(51)46-26-17-23(39)29(40)31(53-19-20-13-14-21(37)16-22(20)38)30(26)43-27(46)18-45-15-9-11-25(33(45)49)41-32(48)24(42-34(50)52-6)10-7-8-12-28(47)44(4)5/h8-9,11-17,24H,7,10,18-19H2,1-6H3,(H,41,48)(H,42,50)/b12-8+/t24-/m0/s1.
What are the key properties of tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 758.73 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146363783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).