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

C₃₈H₄₇FN₆O₇ — CID 169121378

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

1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121378) has the molecular formula C₃₈H₄₇FN₆O₇ and a molecular weight of 718.83 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 169121378
• Molecular Formula: C₃₈H₄₇FN₆O₇
• Molecular Weight: 718.83 g/mol
• Exact Mass: 718.35
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](Nc2nc(-c3cc(F)cc4nc(C)n(C[C@H](CN(C)C(=O)OC(C)(C)C)OC)c34)ccc2C)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H47FN6O7/c1-23-14-15-30(42-34(23)41-27-18-32(35(46)50-8)45(19-27)37(48)51-22-25-12-10-9-11-13-25)29-16-26(39)17-31-33(29)44(24(2)40-31)21-28(49-7)20-43(6)36(47)52-38(3,4)5/h9-17,27-28,32H,18-22H2,1-8H3,(H,41,42)/t27-,28-,32-/m0/s1
• InChIKey: AIDOHAOJWVGOPI-HPSLPFNASA-N
• XLogP: 6.10
• TPSA: 137.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.83
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
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-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate (CID 169121378) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate.

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

The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Nc2nc(-c3cc(F)cc4nc(C)n(C[C@H](CN(C)C(=O)OC(C)(C)C)OC)c34)ccc2C)CN1C(=O)OCc1ccccc1.

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

The InChIKey is AIDOHAOJWVGOPI-HPSLPFNASA-N. The full InChI is InChI=1S/C38H47FN6O7/c1-23-14-15-30(42-34(23)41-27-18-32(35(46)50-8)45(19-27)37(48)51-22-25-12-10-9-11-13-25)29-16-26(39)17-31-33(29)44(24(2)40-31)21-28(49-7)20-43(6)36(47)52-38(3,4)5/h9-17,27-28,32H,18-22H2,1-8H3,(H,41,42)/t27-,28-,32-/m0/s1.

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

1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 718.83 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 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-[(2R)-2-methoxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169121378 — identifiers, structure, computed properties (public domain)

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