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

IUPAC1-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
SMILESCOC(=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
InChIInChI=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
InChIKeyNLGWRKYSVUYAJP-OYLIADTISA-N
MW705.78 g/mol
LogP5.76
Rot. Bonds11

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 Name1-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 CID169121254
Molecular FormulaC37H44FN5O8
Molecular Weight705.78 g/mol
Exact Mass705.32
IUPAC Name1-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
SMILESCOC(=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
InChIInChI=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
InChIKeyNLGWRKYSVUYAJP-OYLIADTISA-N
XLogP5.76
TPSA134.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.78
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).