[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]carbamic acid

C29H37FN6O5 — CID 146348535

About [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]carbamic acid

[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]carbamic acid (PubChem CID 146348535) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is [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]carbamic acid.

Molecular Properties

• Compound Name: [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]carbamic acid
• PubChem CID: 146348535
• Molecular Formula: C29H37FN6O5
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.28
• IUPAC Name: [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]carbamic acid
• SMILES: CN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C)c1=O
• InChI: InChI=1S/C29H37FN6O5/c1-29(2,3)16-18-14-19(30)15-22-25(18)33-23(35(22)6)17-36-13-9-11-21(27(36)39)31-26(38)20(32-28(40)41)10-7-8-12-24(37)34(4)5/h8-9,11-15,20,32H,7,10,16-17H2,1-6H3,(H,31,38)(H,40,41)
• InChIKey: OESUGHNKZWILDF-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 138.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
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 [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]carbamic acid?

The IUPAC name of [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]carbamic acid (CID 146348535) is [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]carbamic acid.

What is the SMILES notation for [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]carbamic acid?

The canonical SMILES for [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]carbamic acid is CN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C)c1=O.

What is the InChIKey of [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]carbamic acid?

The InChIKey is OESUGHNKZWILDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-29(2,3)16-18-14-19(30)15-22-25(18)33-23(35(22)6)17-36-13-9-11-21(27(36)39)31-26(38)20(32-28(40)41)10-7-8-12-24(37)34(4)5/h8-9,11-15,20,32H,7,10,16-17H2,1-6H3,(H,31,38)(H,40,41).

What are the key properties of [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]carbamic acid?

[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]carbamic acid has a molecular weight of 568.65 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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]carbamic acid is sourced from PubChem (CID 146348535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).