1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate

C₃₇H₄₄FN₅O₈ — CID 169121254

About 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121254) has the molecular formula C₃₇H₄₄FN₅O₈ and a molecular weight of 705.78 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 169121254
• Molecular Formula: C₃₇H₄₄FN₅O₈
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.32
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](Oc2cccc(-c3cc(F)cc4nc(C)n(CC(CN(C)C(=O)OC(C)(C)C)OC)c34)n2)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H44FN5O8/c1-23-39-30-17-25(38)16-28(33(30)42(23)21-27(47-6)19-41(5)35(45)51-37(2,3)4)29-14-11-15-32(40-29)50-26-18-31(34(44)48-7)43(20-26)36(46)49-22-24-12-9-8-10-13-24/h8-17,26-27,31H,18-22H2,1-7H3/t26-,27?,31-/m0/s1
• InChIKey: NLGWRKYSVUYAJP-OYLIADTISA-N
• XLogP: 5.76
• TPSA: 134.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate (CID 169121254) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2cccc(-c3cc(F)cc4nc(C)n(CC(CN(C)C(=O)OC(C)(C)C)OC)c34)n2)CN1C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?

The InChIKey is NLGWRKYSVUYAJP-OYLIADTISA-N. The full InChI is InChI=1S/C37H44FN5O8/c1-23-39-30-17-25(38)16-28(33(30)42(23)21-27(47-6)19-41(5)35(45)51-37(2,3)4)29-14-11-15-32(40-29)50-26-18-31(34(44)48-7)43(20-26)36(46)49-22-24-12-9-8-10-13-24/h8-17,26-27,31H,18-22H2,1-7H3/t26-,27?,31-/m0/s1.

What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate?

1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 705.78 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-2-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169121254 — identifiers, structure, computed properties (public domain)

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