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

C₃₉H₄₇FN₆O₈ — CID 169121338

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

1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121338) has the molecular formula C₃₉H₄₇FN₆O₈ and a molecular weight of 746.84 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 169121338
• Molecular Formula: C₃₉H₄₇FN₆O₈
• Molecular Weight: 746.84 g/mol
• Exact Mass: 746.34
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](Nc2cc3c(c(-c4cc(F)cc5nc(C)n(C[C@H](CN(C)C(=O)OC(C)(C)C)OC)c45)n2)COC3)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H47FN6O8/c1-23-41-31-15-26(40)14-29(35(31)45(23)19-28(50-6)18-44(5)37(48)54-39(2,3)4)34-30-22-52-21-25(30)13-33(43-34)42-27-16-32(36(47)51-7)46(17-27)38(49)53-20-24-11-9-8-10-12-24/h8-15,27-28,32H,16-22H2,1-7H3,(H,42,43)/t27-,28-,32-/m0/s1
• InChIKey: BWCRDYGWZOVSAN-HPSLPFNASA-N
• XLogP: 5.82
• TPSA: 146.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.84
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate (CID 169121338) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate.

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

The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Nc2cc3c(c(-c4cc(F)cc5nc(C)n(C[C@H](CN(C)C(=O)OC(C)(C)C)OC)c45)n2)COC3)CN1C(=O)OCc1ccccc1.

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

The InChIKey is BWCRDYGWZOVSAN-HPSLPFNASA-N. The full InChI is InChI=1S/C39H47FN6O8/c1-23-41-31-15-26(40)14-29(35(31)45(23)19-28(50-6)18-44(5)37(48)54-39(2,3)4)34-30-22-52-21-25(30)13-33(43-34)42-27-16-32(36(47)51-7)46(17-27)38(49)53-20-24-11-9-8-10-12-24/h8-15,27-28,32H,16-22H2,1-7H3,(H,42,43)/t27-,28-,32-/m0/s1.

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

1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 746.84 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-methyl (2S,4S)-4-[[4-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-1,3-dihydrofuro[3,4-c]pyridin-6-yl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169121338 — identifiers, structure, computed properties (public domain)

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