ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

C28H32F2N6O7 — CID 146363850

About ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 146363850) has the molecular formula C28H32F2N6O7 and a molecular weight of 602.60 g/mol. Its IUPAC name is ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
• PubChem CID: 146363850
• Molecular Formula: C28H32F2N6O7
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.23
• IUPAC Name: ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
• SMILES: CCOC(=O)n1c(Cn2cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C28H32F2N6O7/c1-6-42-28(41)36-21-15-18(30)17(29)14-20(21)31-23(36)16-35-13-9-10-19(26(35)39)32-25(38)22(43-27(40)34(4)5)11-7-8-12-24(37)33(2)3/h8-10,12-15,22H,6-7,11,16H2,1-5H3,(H,32,38)/b12-8+/t22-/m0/s1
• InChIKey: BWDZEASBUMXADV-UBQCRTFRSA-N
• XLogP: 2.96
• TPSA: 145.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

The IUPAC name of ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (CID 146363850) is ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

What is the SMILES notation for ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

The canonical SMILES for ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is CCOC(=O)n1c(Cn2cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21.

What is the InChIKey of ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

The InChIKey is BWDZEASBUMXADV-UBQCRTFRSA-N. The full InChI is InChI=1S/C28H32F2N6O7/c1-6-42-28(41)36-21-15-18(30)17(29)14-20(21)31-23(36)16-35-13-9-10-19(26(35)39)32-25(38)22(43-27(40)34(4)5)11-7-8-12-24(37)33(2)3/h8-10,12-15,22H,6-7,11,16H2,1-5H3,(H,32,38)/b12-8+/t22-/m0/s1.

What are the key properties of ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 602.60 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146363850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).