2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C33H35F3N6O7 — CID 146363501

IUPAC2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOCCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C33H35F3N6O7/c1-41(2)29(43)9-5-4-7-24(39-33(46)48-14-13-47-3)31(44)38-25-8-6-12-42(32(25)45)18-28-37-26-16-22(35)17-27(30(26)40-28)49-19-20-10-11-21(34)15-23(20)36/h5-6,8-12,15-17,24H,4,7,13-14,18-19H2,1-3H3,(H,37,40)(H,38,44)(H,39,46)/b9-5+/t24-/m0/s1
InChIKeyOYKHFCSHYXYGDG-LUAJHVPRSA-N
MW684.67 g/mol
LogP3.87
Rot. Bonds15

About 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363501) has the molecular formula C33H35F3N6O7 and a molecular weight of 684.67 g/mol. Its IUPAC name is 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363501
Molecular FormulaC33H35F3N6O7
Molecular Weight684.67 g/mol
Exact Mass684.25
IUPAC Name2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOCCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C33H35F3N6O7/c1-41(2)29(43)9-5-4-7-24(39-33(46)48-14-13-47-3)31(44)38-25-8-6-12-42(32(25)45)18-28-37-26-16-22(35)17-27(30(26)40-28)49-19-20-10-11-21(34)15-23(20)36/h5-6,8-12,15-17,24H,4,7,13-14,18-19H2,1-3H3,(H,37,40)(H,38,44)(H,39,46)/b9-5+/t24-/m0/s1
InChIKeyOYKHFCSHYXYGDG-LUAJHVPRSA-N
XLogP3.87
TPSA156.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.67
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363501) is 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COCCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is OYKHFCSHYXYGDG-LUAJHVPRSA-N. The full InChI is InChI=1S/C33H35F3N6O7/c1-41(2)29(43)9-5-4-7-24(39-33(46)48-14-13-47-3)31(44)38-25-8-6-12-42(32(25)45)18-28-37-26-16-22(35)17-27(30(26)40-28)49-19-20-10-11-21(34)15-23(20)36/h5-6,8-12,15-17,24H,4,7,13-14,18-19H2,1-3H3,(H,37,40)(H,38,44)(H,39,46)/b9-5+/t24-/m0/s1.
What are the key properties of 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 684.67 g/mol, XLogP of 3.87, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).