methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate

C43H50F2N8O6Si — CID 58427119

About methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58427119) has the molecular formula C43H50F2N8O6Si and a molecular weight of 841.00 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58427119
• Molecular Formula: C43H50F2N8O6Si
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.36
• IUPAC Name: methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C43H50F2N8O6Si/c1-23(2)34(50-41(56)58-3)39(54)52-21-43(44,45)18-32(52)38-47-30-16-14-28-17-27(13-15-29(28)36(30)49-38)24-7-9-25(10-8-24)31-19-46-37(48-31)33-20-60(5,6)22-53(33)40(55)35(26-11-12-26)51-42(57)59-4/h7-10,13-17,19,23,26,32-35H,11-12,18,20-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t32-,33-,34-,35-/m0/s1
• InChIKey: CVHZUQVTNJSCRJ-BBACVFHCSA-N
• XLogP: 7.33
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.00
LogP ≤ 5	7.33
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-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate (CID 58427119) is methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)cc4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is CVHZUQVTNJSCRJ-BBACVFHCSA-N. The full InChI is InChI=1S/C43H50F2N8O6Si/c1-23(2)34(50-41(56)58-3)39(54)52-21-43(44,45)18-32(52)38-47-30-16-14-28-17-27(13-15-29(28)36(30)49-38)24-7-9-25(10-8-24)31-19-46-37(48-31)33-20-60(5,6)22-53(33)40(55)35(26-11-12-26)51-42(57)59-4/h7-10,13-17,19,23,26,32-35H,11-12,18,20-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t32-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 841.00 g/mol, XLogP of 7.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclopropyl-2-[(5R)-5-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58427119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).