7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C47H62N12O7Si — CID 175162096

About 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 175162096) has the molecular formula C47H62N12O7Si and a molecular weight of 935.18 g/mol. Its IUPAC name is 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 175162096
• Molecular Formula: C47H62N12O7Si
• Molecular Weight: 935.18 g/mol
• Exact Mass: 934.46
• IUPAC Name: 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC3CC3)c21
• InChI: InChI=1S/C47H62N12O7Si/c1-10-58-35(21-28(3)54-58)43(62)52-45-50-33-23-31(41(48)60)25-37(64-19-14-20-66-67(8,9)47(5,6)7)39(33)56(45)17-12-13-18-57-40-34(24-32(42(49)61)26-38(40)65-27-30-15-16-30)51-46(57)53-44(63)36-22-29(4)55-59(36)11-2/h12-13,21-26,30H,10-11,14-20,27H2,1-9H3,(H2,48,60)(H2,49,61)(H,50,52,62)(H,51,53,63)/b13-12+
• InChIKey: YDLFLGNLEFKRMV-OUKQBFOZSA-N
• XLogP: 6.97
• TPSA: 243.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.18
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 175162096) is 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC3CC3)c21.

What is the InChIKey of 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is YDLFLGNLEFKRMV-OUKQBFOZSA-N. The full InChI is InChI=1S/C47H62N12O7Si/c1-10-58-35(21-28(3)54-58)43(62)52-45-50-33-23-31(41(48)60)25-37(64-19-14-20-66-67(8,9)47(5,6)7)39(33)56(45)17-12-13-18-57-40-34(24-32(42(49)61)26-38(40)65-27-30-15-16-30)51-46(57)53-44(63)36-22-29(4)55-59(36)11-2/h12-13,21-26,30H,10-11,14-20,27H2,1-9H3,(H2,48,60)(H2,49,61)(H,50,52,62)(H,51,53,63)/b13-12+.

What are the key properties of 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 935.18 g/mol, XLogP of 6.97, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-[(E)-4-[5-carbamoyl-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 175162096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).