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

C32H43FN6O6 — CID 151283973

IUPAC[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate
SMILESCOCCN(C)C(=O)O[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C32H43FN6O6/c1-32(2,3)19-21-17-22(33)18-24-28(21)36-26(34-24)20-39-14-10-11-23(30(39)42)35-29(41)25(12-8-9-13-27(40)37(4)5)45-31(43)38(6)15-16-44-7/h9-11,13-14,17-18,25H,8,12,15-16,19-20H2,1-7H3,(H,34,36)(H,35,41)/b13-9+/t25-/m0/s1
InChIKeyNYZJDCHXAKIFNR-DVOKUDDGSA-N
MW626.73 g/mol
LogP3.95
Rot. Bonds13

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

[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate (PubChem CID 151283973) has the molecular formula C32H43FN6O6 and a molecular weight of 626.73 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate
PubChem CID151283973
Molecular FormulaC32H43FN6O6
Molecular Weight626.73 g/mol
Exact Mass626.32
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate
SMILESCOCCN(C)C(=O)O[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C32H43FN6O6/c1-32(2,3)19-21-17-22(33)18-24-28(21)36-26(34-24)20-39-14-10-11-23(30(39)42)35-29(41)25(12-8-9-13-27(40)37(4)5)45-31(43)38(6)15-16-44-7/h9-11,13-14,17-18,25H,8,12,15-16,19-20H2,1-7H3,(H,34,36)(H,35,41)/b13-9+/t25-/m0/s1
InChIKeyNYZJDCHXAKIFNR-DVOKUDDGSA-N
XLogP3.95
TPSA138.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate (CID 151283973) is [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate is COCCN(C)C(=O)O[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
The InChIKey is NYZJDCHXAKIFNR-DVOKUDDGSA-N. The full InChI is InChI=1S/C32H43FN6O6/c1-32(2,3)19-21-17-22(33)18-24-28(21)36-26(34-24)20-39-14-10-11-23(30(39)42)35-29(41)25(12-8-9-13-27(40)37(4)5)45-31(43)38(6)15-16-44-7/h9-11,13-14,17-18,25H,8,12,15-16,19-20H2,1-7H3,(H,34,36)(H,35,41)/b13-9+/t25-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate has a molecular weight of 626.73 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N-(2-methoxyethyl)-N-methylcarbamate is sourced from PubChem (CID 151283973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).