methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H55FN8O6Si — CID 58426985

About methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58426985) has the molecular formula C45H55FN8O6Si and a molecular weight of 851.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58426985
• Molecular Formula: C45H55FN8O6Si
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.40
• IUPAC Name: methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@@H](F)CN7C[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H55FN8O6Si/c1-24(2)34(48-39(56)21-55)20-53-19-30(46)17-35(53)43-49-32-12-9-26-14-28(8-11-31(26)41(32)51-43)38-16-29-15-27(10-13-37(29)60-38)33-18-47-42(50-33)36-22-61(6,7)23-54(36)44(57)40(25(3)4)52-45(58)59-5/h8-16,18,24-25,30,34-36,40,55H,17,19-23H2,1-7H3,(H,47,50)(H,48,56)(H,49,51)(H,52,58)/t30-,34-,35+,36+,40+/m1/s1
• InChIKey: IMWAVGCSTQRGAO-LETPJJKESA-N
• XLogP: 7.25
• TPSA: 181.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58426985) is methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@@H](F)CN7C[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IMWAVGCSTQRGAO-LETPJJKESA-N. The full InChI is InChI=1S/C45H55FN8O6Si/c1-24(2)34(48-39(56)21-55)20-53-19-30(46)17-35(53)43-49-32-12-9-26-14-28(8-11-31(26)41(32)51-43)38-16-29-15-27(10-13-37(29)60-38)33-18-47-42(50-33)36-22-61(6,7)23-54(36)44(57)40(25(3)4)52-45(58)59-5/h8-16,18,24-25,30,34-36,40,55H,17,19-23H2,1-7H3,(H,47,50)(H,48,56)(H,49,51)(H,52,58)/t30-,34-,35+,36+,40+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.07 g/mol, XLogP of 7.25, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5R)-5-[5-[2-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58426985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).