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

C32H43FN6O6 — CID 146363476

IUPAC2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-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(CC(C)(C)C)cc(F)cc3n2C)c1=O
InChIInChI=1S/C32H43FN6O6/c1-32(2,3)19-21-17-22(33)18-25-28(21)36-26(38(25)6)20-39-14-10-12-24(30(39)42)34-29(41)23(35-31(43)45-16-15-44-7)11-8-9-13-27(40)37(4)5/h9-10,12-14,17-18,23H,8,11,15-16,19-20H2,1-7H3,(H,34,41)(H,35,43)/b13-9+/t23-/m0/s1
InChIKeyJUYPBVJGAJFKBE-XLIBHFEYSA-N
MW626.73 g/mol
LogP3.62
Rot. Bonds13

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

2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363476) has the molecular formula C32H43FN6O6 and a molecular weight of 626.73 g/mol. Its IUPAC name is 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363476
Molecular FormulaC32H43FN6O6
Molecular Weight626.73 g/mol
Exact Mass626.32
IUPAC Name2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-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(CC(C)(C)C)cc(F)cc3n2C)c1=O
InChIInChI=1S/C32H43FN6O6/c1-32(2,3)19-21-17-22(33)18-25-28(21)36-26(38(25)6)20-39-14-10-12-24(30(39)42)34-29(41)23(35-31(43)45-16-15-44-7)11-8-9-13-27(40)37(4)5/h9-10,12-14,17-18,23H,8,11,15-16,19-20H2,1-7H3,(H,34,41)(H,35,43)/b13-9+/t23-/m0/s1
InChIKeyJUYPBVJGAJFKBE-XLIBHFEYSA-N
XLogP3.62
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 53.62
H-Bond Donors ≤ 52
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)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-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)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363476) is 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-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(CC(C)(C)C)cc(F)cc3n2C)c1=O.
What is the InChIKey of 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is JUYPBVJGAJFKBE-XLIBHFEYSA-N. The full InChI is InChI=1S/C32H43FN6O6/c1-32(2,3)19-21-17-22(33)18-25-28(21)36-26(38(25)6)20-39-14-10-12-24(30(39)42)34-29(41)23(35-31(43)45-16-15-44-7)11-8-9-13-27(40)37(4)5/h9-10,12-14,17-18,23H,8,11,15-16,19-20H2,1-7H3,(H,34,41)(H,35,43)/b13-9+/t23-/m0/s1.
What are the key properties of 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 626.73 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).