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

C43H54F2N8O5Si — CID 58427108

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

methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58427108) has the molecular formula C43H54F2N8O5Si and a molecular weight of 829.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58427108
• Molecular Formula: C43H54F2N8O5Si
• Molecular Weight: 829.04 g/mol
• Exact Mass: 828.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C[C@@H](NC(=O)CO)C(C)C)nc54)c3)c(F)c2)[nH]1)C(C)C
• InChI: InChI=1S/C43H54F2N8O5Si/c1-23(2)34(47-37(55)20-54)19-52-22-59(6,7)21-36(52)41-48-32-13-10-26-14-25(8-12-30(26)39(32)50-41)29-11-9-27(15-31(29)45)33-17-46-40(49-33)35-16-28(44)18-53(35)42(56)38(24(3)4)51-43(57)58-5/h8-15,17,23-24,28,34-36,38,54H,16,18-22H2,1-7H3,(H,46,49)(H,47,55)(H,48,50)(H,51,57)/t28?,34-,35+,36+,38+/m1/s1
• InChIKey: IEPDZRWZWRHRTN-CQTLQUKLSA-N
• XLogP: 6.64
• TPSA: 168.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.04
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58427108) is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C[C@@H](NC(=O)CO)C(C)C)nc54)c3)c(F)c2)[nH]1)C(C)C.

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

The InChIKey is IEPDZRWZWRHRTN-CQTLQUKLSA-N. The full InChI is InChI=1S/C43H54F2N8O5Si/c1-23(2)34(47-37(55)20-54)19-52-22-59(6,7)21-36(52)41-48-32-13-10-26-14-25(8-12-30(26)39(32)50-41)29-11-9-27(15-31(29)45)33-17-46-40(49-33)35-16-28(44)18-53(35)42(56)38(24(3)4)51-43(57)58-5/h8-15,17,23-24,28,34-36,38,54H,16,18-22H2,1-7H3,(H,46,49)(H,47,55)(H,48,50)(H,51,57)/t28?,34-,35+,36+,38+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 829.04 g/mol, XLogP of 6.64, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[3-fluoro-4-[2-[(5R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58427108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).