methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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

C43H54N8O6SSi — CID 140701223

About methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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 140701223) has the molecular formula C43H54N8O6SSi and a molecular weight of 839.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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: 140701223
• Molecular Formula: C43H54N8O6SSi
• Molecular Weight: 839.11 g/mol
• Exact Mass: 838.37
• IUPAC Name: methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)nc54)c3)s2)[nH]1)C(C)C
• InChI: InChI=1S/C43H54N8O6SSi/c1-23(2)35(47-34(53)19-52)40(54)50-21-43(14-15-43)17-30(50)39-45-28-11-9-25-16-26(8-10-27(25)37(28)48-39)32-12-13-33(58-32)29-18-44-38(46-29)31-20-59(6,7)22-51(31)41(55)36(24(3)4)49-42(56)57-5/h8-13,16,18,23-24,30-31,35-36,52H,14-15,17,19-22H2,1-7H3,(H,44,46)(H,45,48)(H,47,53)(H,49,56)/t30-,31-,35-,36-/m0/s1
• InChIKey: ZZOLRVNKFDZBRP-LGPNGYOUSA-N
• XLogP: 6.53
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.11
LogP ≤ 5	6.53
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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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 140701223) is methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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]6CC7(CC7)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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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 ZZOLRVNKFDZBRP-LGPNGYOUSA-N. The full InChI is InChI=1S/C43H54N8O6SSi/c1-23(2)35(47-34(53)19-52)40(54)50-21-43(14-15-43)17-30(50)39-45-28-11-9-25-16-26(8-10-27(25)37(28)48-39)32-12-13-33(58-32)29-18-44-38(46-29)31-20-59(6,7)22-51(31)41(55)36(24(3)4)49-42(56)57-5/h8-13,16,18,23-24,30-31,35-36,52H,14-15,17,19-22H2,1-7H3,(H,44,46)(H,45,48)(H,47,53)(H,49,56)/t30-,31-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(5R)-5-[5-[5-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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 839.11 g/mol, XLogP of 6.53, 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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-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 140701223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).