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

C45H54F2N8O6Si — CID 58426982

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

methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58426982) has the molecular formula C45H54F2N8O6Si and a molecular weight of 869.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58426982
• Molecular Formula: C45H54F2N8O6Si
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[Si](C)(C)CN7C[C@@H](NC(=O)CO)C(C)C)nc65)c4)cc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H54F2N8O6Si/c1-24(2)33(49-38(57)20-56)19-54-23-62(6,7)21-35(54)42-50-31-12-9-26-14-28(8-11-30(26)40(31)52-42)37-16-29-15-27(10-13-36(29)61-37)32-18-48-41(51-32)34-17-45(46,47)22-55(34)43(58)39(25(3)4)53-44(59)60-5/h8-16,18,24-25,33-35,39,56H,17,19-23H2,1-7H3,(H,48,51)(H,49,57)(H,50,52)(H,53,59)/t33-,34+,35+,39+/m1/s1
• InChIKey: YVBLBVHGRIHOCW-KMWKJMJFSA-N
• XLogP: 7.55
• TPSA: 181.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	7.55
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-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58426982) is methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7C[Si](C)(C)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-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YVBLBVHGRIHOCW-KMWKJMJFSA-N. The full InChI is InChI=1S/C45H54F2N8O6Si/c1-24(2)33(49-38(57)20-56)19-54-23-62(6,7)21-35(54)42-50-31-12-9-26-14-28(8-11-30(26)40(31)52-42)37-16-29-15-27(10-13-36(29)61-37)32-18-48-41(51-32)34-17-45(46,47)22-55(34)43(58)39(25(3)4)53-44(59)60-5/h8-16,18,24-25,33-35,39,56H,17,19-23H2,1-7H3,(H,48,51)(H,49,57)(H,50,52)(H,53,59)/t33-,34+,35+,39+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 869.06 g/mol, XLogP of 7.55, 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-[(2S)-4,4-difluoro-2-[5-[2-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58426982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).