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

C₃₃H₃₉FN₆O₅ — CID 169121333

About 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2S)-2-methoxy-3-(methylamino)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-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121333) has the molecular formula C₃₃H₃₉FN₆O₅ and a molecular weight of 618.71 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2S)-2-methoxy-3-(methylamino)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-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 169121333
• Molecular Formula: C₃₃H₃₉FN₆O₅
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.30
• IUPAC Name: 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
• SMILES: CNC[C@@H](Cn1c(C)nc2cc(F)cc(-c3ccc(C)c(N[C@H]4C[C@@H](C(=O)OC)N(C(=O)OCc5ccccc5)C4)n3)c21)OC
• InChI: InChI=1S/C33H39FN6O5/c1-20-11-12-27(26-13-23(34)14-28-30(26)39(21(2)36-28)18-25(43-4)16-35-3)38-31(20)37-24-15-29(32(41)44-5)40(17-24)33(42)45-19-22-9-7-6-8-10-22/h6-14,24-25,29,35H,15-19H2,1-5H3,(H,37,38)/t24-,25-,29-/m0/s1
• InChIKey: BACUIKNMVASWRJ-QEMZJVQQSA-N
• XLogP: 4.45
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2S)-2-methoxy-3-(methylamino)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-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate (CID 169121333) is 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2S)-2-methoxy-3-(methylamino)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-[(2S)-2-methoxy-3-(methylamino)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-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate is CNC[C@@H](Cn1c(C)nc2cc(F)cc(-c3ccc(C)c(N[C@H]4C[C@@H](C(=O)OC)N(C(=O)OCc5ccccc5)C4)n3)c21)OC.

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

The InChIKey is BACUIKNMVASWRJ-QEMZJVQQSA-N. The full InChI is InChI=1S/C33H39FN6O5/c1-20-11-12-27(26-13-23(34)14-28-30(26)39(21(2)36-28)18-25(43-4)16-35-3)38-31(20)37-24-15-29(32(41)44-5)40(17-24)33(42)45-19-22-9-7-6-8-10-22/h6-14,24-25,29,35H,15-19H2,1-5H3,(H,37,38)/t24-,25-,29-/m0/s1.

What are the key properties of 1-O-benzyl 2-O-methyl (2S,4S)-4-[[6-[6-fluoro-3-[(2S)-2-methoxy-3-(methylamino)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-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 618.71 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(2S)-2-methoxy-3-(methylamino)propyl]-2-methylbenzimidazol-4-yl]-3-methyl-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169121333 — identifiers, structure, computed properties (public domain)

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