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

C36H40F2N6O8 — CID 147510765

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate (PubChem CID 147510765) has the molecular formula C36H40F2N6O8 and a molecular weight of 722.75 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate
• PubChem CID: 147510765
• Molecular Formula: C36H40F2N6O8
• Molecular Weight: 722.75 g/mol
• Exact Mass: 722.29
• IUPAC Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccccc4)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C36H40F2N6O8/c1-36(2,3)52-35(49)44-26-19-23(37)29(38)31(51-21-22-13-8-7-9-14-22)30(26)41-27(44)20-43-18-12-16-25(33(43)47)39-32(46)24(40-34(48)50-6)15-10-11-17-28(45)42(4)5/h7-9,11-14,16-19,24H,10,15,20-21H2,1-6H3,(H,39,46)(H,40,48)/b17-11+/t24-/m0/s1
• InChIKey: FJGLSDIGDSQLSE-OBZJUVQRSA-N
• XLogP: 4.97
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.75
LogP ≤ 5	4.97
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 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate (CID 147510765) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccccc4)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-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate?

The InChIKey is FJGLSDIGDSQLSE-OBZJUVQRSA-N. The full InChI is InChI=1S/C36H40F2N6O8/c1-36(2,3)52-35(49)44-26-19-23(37)29(38)31(51-21-22-13-8-7-9-14-22)30(26)41-27(44)20-43-18-12-16-25(33(43)47)39-32(46)24(40-34(48)50-6)15-10-11-17-28(45)42(4)5/h7-9,11-14,16-19,24H,10,15,20-21H2,1-6H3,(H,39,46)(H,40,48)/b17-11+/t24-/m0/s1.

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate has a molecular weight of 722.75 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate is sourced from PubChem (CID 147510765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).