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

IUPAC1-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
SMILESCOC(=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
InChIInChI=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
InChIKeyAIDOHAOJWVGOPI-HPSLPFNASA-N
MW718.83 g/mol
LogP6.10
Rot. Bonds11

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 Name1-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 CID169121378
Molecular FormulaC38H47FN6O7
Molecular Weight718.83 g/mol
Exact Mass718.35
IUPAC Name1-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
SMILESCOC(=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
InChIInChI=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
InChIKeyAIDOHAOJWVGOPI-HPSLPFNASA-N
XLogP6.10
TPSA137.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 56.10
H-Bond Donors ≤ 51
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-[(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 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-[(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).