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

C41H51FN8O6SSi — CID 58427130

About methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58427130) has the molecular formula C41H51FN8O6SSi and a molecular weight of 831.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58427130
• Molecular Formula: C41H51FN8O6SSi
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.34
• IUPAC Name: methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)s2)[nH]1)C(C)C
• InChI: InChI=1S/C41H51FN8O6SSi/c1-21(2)34(46-33(52)18-51)39(53)49-17-25(42)15-29(49)38-44-27-11-9-23-14-24(8-10-26(23)36(27)47-38)31-12-13-32(57-31)28-16-43-37(45-28)30-19-58(6,7)20-50(30)40(54)35(22(3)4)48-41(55)56-5/h8-14,16,21-22,25,29-30,34-35,51H,15,17-20H2,1-7H3,(H,43,45)(H,44,47)(H,46,52)(H,48,55)/t25-,29+,30+,34+,35+/m1/s1
• InChIKey: AJMKASUWLCUPFB-UJFRJTDSSA-N
• XLogP: 6.09
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	6.09
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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58427130) is methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)s2)[nH]1)C(C)C.

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

The InChIKey is AJMKASUWLCUPFB-UJFRJTDSSA-N. The full InChI is InChI=1S/C41H51FN8O6SSi/c1-21(2)34(46-33(52)18-51)39(53)49-17-25(42)15-29(49)38-44-27-11-9-23-14-24(8-10-26(23)36(27)47-38)31-12-13-32(57-31)28-16-43-37(45-28)30-19-58(6,7)20-50(30)40(54)35(22(3)4)48-41(55)56-5/h8-14,16,21-22,25,29-30,34-35,51H,15,17-20H2,1-7H3,(H,43,45)(H,44,47)(H,46,52)(H,48,55)/t25-,29+,30+,34+,35+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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 831.06 g/mol, XLogP of 6.09, 11 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-[5-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-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 58427130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).