methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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

C44H54FN7O6Si — CID 90145130

About methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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 90145130) has the molecular formula C44H54FN7O6Si and a molecular weight of 824.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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: 90145130
• Molecular Formula: C44H54FN7O6Si
• Molecular Weight: 824.04 g/mol
• Exact Mass: 823.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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(=O)[C@@H](CC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H54FN7O6Si/c1-24(2)33(18-31(54)21-53)42(55)52-23-59(6,7)22-37(52)41-47-34-15-13-29-16-28(12-14-32(29)39(34)49-41)26-8-10-27(11-9-26)35-19-46-40(48-35)36-17-30(45)20-51(36)43(56)38(25(3)4)50-44(57)58-5/h8-16,19,24-25,30,33,36-38,53H,17-18,20-23H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)/t30?,33-,36-,37-,38-/m0/s1
• InChIKey: GYIMDIIRPWWJNE-BKTIGMIOSA-N
• XLogP: 7.12
• TPSA: 173.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.04
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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 90145130) is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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(=O)[C@@H](CC(=O)CO)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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 GYIMDIIRPWWJNE-BKTIGMIOSA-N. The full InChI is InChI=1S/C44H54FN7O6Si/c1-24(2)33(18-31(54)21-53)42(55)52-23-59(6,7)22-37(52)41-47-34-15-13-29-16-28(12-14-32(29)39(34)49-41)26-8-10-27(11-9-26)35-19-46-40(48-35)36-17-30(45)20-51(36)43(56)38(25(3)4)50-44(57)58-5/h8-16,19,24-25,30,33,36-38,53H,17-18,20-23H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)/t30?,33-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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 824.04 g/mol, XLogP of 7.12, 12 rotatable bonds, 4 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-[4-[2-[(5R)-1-[(2S)-5-hydroxy-4-oxo-2-propan-2-ylpentanoyl]-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 90145130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).