methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N8O7SSi — CID 58427142

About methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58427142) has the molecular formula C43H52N8O7SSi and a molecular weight of 853.09 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58427142
• Molecular Formula: C43H52N8O7SSi
• Molecular Weight: 853.09 g/mol
• Exact Mass: 852.34
• IUPAC Name: methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc3ccc(-c4cc5cc6[nH]c([C@@H]7C[Si](C)(C)CN7C(=O)C(NC(=O)CO)C(C)C)nc6cc5s4)cc3o2)[nH]1)C(C)C
• InChI: InChI=1S/C43H52N8O7SSi/c1-22(2)37(48-36(53)19-52)42(55)51-21-60(6,7)20-31(51)40-45-27-13-26-16-34(59-35(26)17-28(27)46-40)25-11-10-24-14-33(58-32(24)15-25)29-18-44-39(47-29)30-9-8-12-50(30)41(54)38(23(3)4)49-43(56)57-5/h10-11,13-18,22-23,30-31,37-38,52H,8-9,12,19-21H2,1-7H3,(H,44,47)(H,45,46)(H,48,53)(H,49,56)/t30?,31-,37?,38?/m0/s1
• InChIKey: HPXOVPWMDHLHBE-CDLURYJASA-N
• XLogP: 6.89
• TPSA: 198.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.09
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58427142) is methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc3ccc(-c4cc5cc6[nH]c([C@@H]7C[Si](C)(C)CN7C(=O)C(NC(=O)CO)C(C)C)nc6cc5s4)cc3o2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HPXOVPWMDHLHBE-CDLURYJASA-N. The full InChI is InChI=1S/C43H52N8O7SSi/c1-22(2)37(48-36(53)19-52)42(55)51-21-60(6,7)20-31(51)40-45-27-13-26-16-34(59-35(26)17-28(27)46-40)25-11-10-24-14-33(58-32(24)15-25)29-18-44-39(47-29)30-9-8-12-50(30)41(54)38(23(3)4)49-43(56)57-5/h10-11,13-18,22-23,30-31,37-38,52H,8-9,12,19-21H2,1-7H3,(H,44,47)(H,45,46)(H,48,53)(H,49,56)/t30?,31-,37?,38?/m0/s1.

What are the key properties of methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 853.09 g/mol, XLogP of 6.89, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[2-[(5R)-1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-thieno[2,3-f]benzimidazol-6-yl]-1-benzofuran-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58427142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).