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

C32H41F2N5O5 — CID 170077069

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

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 170077069) has the molecular formula C32H41F2N5O5 and a molecular weight of 613.71 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-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)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate
• PubChem CID: 170077069
• Molecular Formula: C32H41F2N5O5
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.31
• IUPAC Name: tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-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/CCCC(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C32H41F2N5O5/c1-31(2,3)18-20-27(34)21(33)17-23-28(20)36-24(39(23)30(43)44-32(4,5)6)19-38-16-12-13-22(29(38)42)35-25(40)14-10-9-11-15-26(41)37(7)8/h11-13,15-17H,9-10,14,18-19H2,1-8H3,(H,35,40)/b15-11+
• InChIKey: WIJYTHIWUHLNNQ-RVDMUPIBSA-N
• XLogP: 5.65
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-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)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate (CID 170077069) is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-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)-7-(dimethylamino)-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)-7-(dimethylamino)-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/CCCC(=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)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate?

The InChIKey is WIJYTHIWUHLNNQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C32H41F2N5O5/c1-31(2,3)18-20-27(34)21(33)17-23-28(20)36-24(39(23)30(43)44-32(4,5)6)19-38-16-12-13-22(29(38)42)35-25(40)14-10-9-11-15-26(41)37(7)8/h11-13,15-17H,9-10,14,18-19H2,1-8H3,(H,35,40)/b15-11+.

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

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 613.71 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 170077069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).