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

C35H38F2N6O8 — CID 146348357

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate (PubChem CID 146348357) has the molecular formula C35H38F2N6O8 and a molecular weight of 708.72 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]-5,7-difluoro-4-phenoxybenzimidazole-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]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate
• PubChem CID: 146348357
• Molecular Formula: C35H38F2N6O8
• Molecular Weight: 708.72 g/mol
• Exact Mass: 708.27
• IUPAC Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C35H38F2N6O8/c1-35(2,3)51-34(48)43-26(40-28-29(43)22(36)19-23(37)30(28)50-21-13-8-7-9-14-21)20-42-18-12-16-25(32(42)46)38-31(45)24(39-33(47)49-6)15-10-11-17-27(44)41(4)5/h7-9,11-14,16-19,24H,10,15,20H2,1-6H3,(H,38,45)(H,39,47)/b17-11+/t24-/m0/s1
• InChIKey: RNGDGVJDKYEVRS-OBZJUVQRSA-N
• XLogP: 5.19
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.72
LogP ≤ 5	5.19
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]-5,7-difluoro-4-phenoxybenzimidazole-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]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate (CID 146348357) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-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]-5,7-difluoro-4-phenoxybenzimidazole-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]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)c(F)cc(F)c3n2C(=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]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate?

The InChIKey is RNGDGVJDKYEVRS-OBZJUVQRSA-N. The full InChI is InChI=1S/C35H38F2N6O8/c1-35(2,3)51-34(48)43-26(40-28-29(43)22(36)19-23(37)30(28)50-21-13-8-7-9-14-21)20-42-18-12-16-25(32(42)46)38-31(45)24(39-33(47)49-6)15-10-11-17-27(44)41(4)5/h7-9,11-14,16-19,24H,10,15,20H2,1-6H3,(H,38,45)(H,39,47)/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]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate?

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate has a molecular weight of 708.72 g/mol, XLogP of 5.19, 11 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]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate is sourced from PubChem (CID 146348357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).