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

C30H39FN6O5 — CID 146347741

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

[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347741) has the molecular formula C30H39FN6O5 and a molecular weight of 582.68 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146347741
• Molecular Formula: C30H39FN6O5
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.30
• IUPAC Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)ccc(F)c3[nH]2)c1=O
• InChI: InChI=1S/C30H39FN6O5/c1-30(2,3)17-19-14-15-20(31)26-25(19)33-23(34-26)18-37-16-10-11-21(28(37)40)32-27(39)22(42-29(41)36(6)7)12-8-9-13-24(38)35(4)5/h9-11,13-16,22H,8,12,17-18H2,1-7H3,(H,32,39)(H,33,34)/b13-9+/t22-/m0/s1
• InChIKey: UJYKCHNOQSOLAQ-XAYKGCCJSA-N
• XLogP: 3.93
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347741) is [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)ccc(F)c3[nH]2)c1=O.

What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is UJYKCHNOQSOLAQ-XAYKGCCJSA-N. The full InChI is InChI=1S/C30H39FN6O5/c1-30(2,3)17-19-14-15-20(31)26-25(19)33-23(34-26)18-37-16-10-11-21(28(37)40)32-27(39)22(42-29(41)36(6)7)12-8-9-13-24(38)35(4)5/h9-11,13-16,22H,8,12,17-18H2,1-7H3,(H,32,39)(H,33,34)/b13-9+/t22-/m0/s1.

What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 582.68 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-7-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).