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

C37H40F4N6O8 — CID 150959313

IUPACtert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=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/C37H40F4N6O8/c1-37(2,3)55-36(52)47-26-18-24(40)30(41)32(53-20-21-14-15-22(38)17-23(21)39)31(26)43-28(47)19-46-16-10-11-25(34(46)50)42-33(49)27(54-35(51)45(6)7)12-8-9-13-29(48)44(4)5/h9-11,13-18,27H,8,12,19-20H2,1-7H3,(H,42,49)/b13-9+/t27-/m0/s1
InChIKeyLLTJKZMHCDUMJA-RGPNDZKTSA-N
MW772.75 g/mol
LogP5.59
Rot. Bonds12

About tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 150959313) has the molecular formula C37H40F4N6O8 and a molecular weight of 772.75 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
PubChem CID150959313
Molecular FormulaC37H40F4N6O8
Molecular Weight772.75 g/mol
Exact Mass772.28
IUPAC Nametert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=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/C37H40F4N6O8/c1-37(2,3)55-36(52)47-26-18-24(40)30(41)32(53-20-21-14-15-22(38)17-23(21)39)31(26)43-28(47)19-46-16-10-11-25(34(46)50)42-33(49)27(54-35(51)45(6)7)12-8-9-13-29(48)44(4)5/h9-11,13-18,27H,8,12,19-20H2,1-7H3,(H,42,49)/b13-9+/t27-/m0/s1
InChIKeyLLTJKZMHCDUMJA-RGPNDZKTSA-N
XLogP5.59
TPSA154.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.75
LogP ≤ 55.59
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-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (CID 150959313) is tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is CN(C)C(=O)/C=C/CC[C@H](OC(=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-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
The InChIKey is LLTJKZMHCDUMJA-RGPNDZKTSA-N. The full InChI is InChI=1S/C37H40F4N6O8/c1-37(2,3)55-36(52)47-26-18-24(40)30(41)32(53-20-21-14-15-22(38)17-23(21)39)31(26)43-28(47)19-46-16-10-11-25(34(46)50)42-33(49)27(54-35(51)45(6)7)12-8-9-13-29(48)44(4)5/h9-11,13-18,27H,8,12,19-20H2,1-7H3,(H,42,49)/b13-9+/t27-/m0/s1.
What are the key properties of tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-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-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 772.75 g/mol, XLogP of 5.59, 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-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 150959313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).