tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate

C34H46F2N6O6 — CID 167295721

About tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (PubChem CID 167295721) has the molecular formula C34H46F2N6O6 and a molecular weight of 672.77 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
• PubChem CID: 167295721
• Molecular Formula: C34H46F2N6O6
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.34
• IUPAC Name: tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
• SMILES: COC(=O)NCC(CC/C=C/C(=O)N(C)C)CNc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C34H46F2N6O6/c1-21(2)16-23-24(35)17-25(36)30-29(23)39-27(42(30)33(46)48-34(3,4)5)20-41-15-11-13-26(31(41)44)37-18-22(19-38-32(45)47-8)12-9-10-14-28(43)40(6)7/h10-11,13-15,17,21-22,37H,9,12,16,18-20H2,1-8H3,(H,38,45)/b14-10+
• InChIKey: WWOXEOIYWKMMAP-GXDHUFHOSA-N
• XLogP: 5.31
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (CID 167295721) is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is COC(=O)NCC(CC/C=C/C(=O)N(C)C)CNc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?

The InChIKey is WWOXEOIYWKMMAP-GXDHUFHOSA-N. The full InChI is InChI=1S/C34H46F2N6O6/c1-21(2)16-23-24(35)17-25(36)30-29(23)39-27(42(30)33(46)48-34(3,4)5)20-41-15-11-13-26(31(41)44)37-18-22(19-38-32(45)47-8)12-9-10-14-28(43)40(6)7/h10-11,13-15,17,21-22,37H,9,12,16,18-20H2,1-8H3,(H,38,45)/b14-10+.

What are the key properties of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate has a molecular weight of 672.77 g/mol, XLogP of 5.31, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 167295721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).