tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate

C35H46F2N6O7 — CID 146363937

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 146363937) has the molecular formula C35H46F2N6O7 and a molecular weight of 700.78 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate
• PubChem CID: 146363937
• Molecular Formula: C35H46F2N6O7
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.34
• IUPAC Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C35H46F2N6O7/c1-34(2,3)19-21-28(37)22(36)18-24-29(21)39-26(43(24)33(48)50-35(4,5)6)20-42-17-13-14-23(31(42)46)38-30(45)25(49-32(47)41(9)10)15-11-12-16-27(44)40(7)8/h12-14,16-18,25H,11,15,19-20H2,1-10H3,(H,38,45)/b16-12+/t25-/m0/s1
• InChIKey: NCUHVVZHMKYWIX-ZTBKZUISSA-N
• XLogP: 5.33
• TPSA: 145.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	5.33
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 tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate (CID 146363937) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate?

The InChIKey is NCUHVVZHMKYWIX-ZTBKZUISSA-N. The full InChI is InChI=1S/C35H46F2N6O7/c1-34(2,3)19-21-28(37)22(36)18-24-29(21)39-26(43(24)33(48)50-35(4,5)6)20-42-17-13-14-23(31(42)46)38-30(45)25(49-32(47)41(9)10)15-11-12-16-27(44)40(7)8/h12-14,16-18,25H,11,15,19-20H2,1-10H3,(H,38,45)/b16-12+/t25-/m0/s1.

What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate?

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 700.78 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146363937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).