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

C45H60N12O7Si — CID 142553954

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

1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide (PubChem CID 142553954) has the molecular formula C45H60N12O7Si and a molecular weight of 909.14 g/mol. Its IUPAC name is 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide
• PubChem CID: 142553954
• Molecular Formula: C45H60N12O7Si
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.45
• IUPAC Name: 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c21
• InChI: InChI=1S/C45H60N12O7Si/c1-12-56-33(21-27(3)51-56)41(60)49-43-48-31-23-29(39(46)58)26-36(63-19-16-20-64-65(10,11)45(5,6)7)37(31)54(43)17-14-15-18-55-38-32(24-30(40(47)59)25-35(38)62-9)53(8)44(55)50-42(61)34-22-28(4)52-57(34)13-2/h14-15,21-26H,12-13,16-20H2,1-11H3,(H2,46,58)(H2,47,59)(H,48,49,60)/b15-14+,50-44+
• InChIKey: TVCFIPKXEVQRHY-LVWQTVEISA-N
• XLogP: 5.63
• TPSA: 235.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
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 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide (CID 142553954) is 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c21.

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

The InChIKey is TVCFIPKXEVQRHY-LVWQTVEISA-N. The full InChI is InChI=1S/C45H60N12O7Si/c1-12-56-33(21-27(3)51-56)41(60)49-43-48-31-23-29(39(46)58)26-36(63-19-16-20-64-65(10,11)45(5,6)7)37(31)54(43)17-14-15-18-55-38-32(24-30(40(47)59)25-35(38)62-9)53(8)44(55)50-42(61)34-22-28(4)52-57(34)13-2/h14-15,21-26H,12-13,16-20H2,1-11H3,(H2,46,58)(H2,47,59)(H,48,49,60)/b15-14+,50-44+.

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

1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide has a molecular weight of 909.14 g/mol, XLogP of 5.63, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-methoxy-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 142553954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).