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

C35H36F4N6O8 — CID 146348204

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

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 146348204) has the molecular formula C35H36F4N6O8 and a molecular weight of 744.70 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
• PubChem CID: 146348204
• Molecular Formula: C35H36F4N6O8
• Molecular Weight: 744.70 g/mol
• Exact Mass: 744.25
• IUPAC Name: tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C35H36F4N6O8/c1-35(2,3)53-34(50)45-24-17-21(38)28(39)30(52-25-14-13-19(36)16-20(25)37)29(24)42-26(45)18-44-15-9-11-23(32(44)48)40-31(47)22(41-33(49)51-6)10-7-8-12-27(46)43(4)5/h8-9,11-17,22H,7,10,18H2,1-6H3,(H,40,47)(H,41,49)/b12-8+
• InChIKey: OREKJPHMIJXFKD-XYOKQWHBSA-N
• XLogP: 5.47
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.70
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (CID 146348204) is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O.

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

The InChIKey is OREKJPHMIJXFKD-XYOKQWHBSA-N. The full InChI is InChI=1S/C35H36F4N6O8/c1-35(2,3)53-34(50)45-24-17-21(38)28(39)30(52-25-14-13-19(36)16-20(25)37)29(24)42-26(45)18-44-15-9-11-23(32(44)48)40-31(47)22(41-33(49)51-6)10-7-8-12-27(46)43(4)5/h8-9,11-17,22H,7,10,18H2,1-6H3,(H,40,47)(H,41,49)/b12-8+.

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

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 744.70 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146348204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).