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)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide

C46H58N12O7Si — CID 164883705

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)amino]-7-methylfuro[3,2-e]benzimidazole-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)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 164883705) has the molecular formula C46H58N12O7Si and a molecular weight of 919.13 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)amino]-7-methylfuro[3,2-e]benzimidazole-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)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 164883705
• Molecular Formula: C46H58N12O7Si
• Molecular Weight: 919.13 g/mol
• Exact Mass: 918.43
• 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)amino]-7-methylfuro[3,2-e]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)c3oc(C)cc3c21
• InChI: InChI=1S/C46H58N12O7Si/c1-11-57-34(20-26(3)53-57)42(61)51-44-50-33-25-31(41(48)60)39-30(22-28(5)65-39)37(33)55(44)16-13-14-17-56-38-32(49-45(56)52-43(62)35-21-27(4)54-58(35)12-2)23-29(40(47)59)24-36(38)63-18-15-19-64-66(9,10)46(6,7)8/h13-14,20-25H,11-12,15-19H2,1-10H3,(H2,47,59)(H2,48,60)(H,49,52,62)(H,50,51,61)/b14-13+
• InChIKey: VOROWINLRAOWRE-BUHFOSPRSA-N
• XLogP: 7.24
• TPSA: 247.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.13
LogP ≤ 5	7.24
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 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)amino]-7-methylfuro[3,2-e]benzimidazole-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)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide (CID 164883705) 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)amino]-7-methylfuro[3,2-e]benzimidazole-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)amino]-7-methylfuro[3,2-e]benzimidazole-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)amino]-7-methylfuro[3,2-e]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)c3oc(C)cc3c21.

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)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?

The InChIKey is VOROWINLRAOWRE-BUHFOSPRSA-N. The full InChI is InChI=1S/C46H58N12O7Si/c1-11-57-34(20-26(3)53-57)42(61)51-44-50-33-25-31(41(48)60)39-30(22-28(5)65-39)37(33)55(44)16-13-14-17-56-38-32(49-45(56)52-43(62)35-21-27(4)54-58(35)12-2)23-29(40(47)59)24-36(38)63-18-15-19-64-66(9,10)46(6,7)8/h13-14,20-25H,11-12,15-19H2,1-10H3,(H2,47,59)(H2,48,60)(H,49,52,62)(H,50,51,61)/b14-13+.

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)amino]-7-methylfuro[3,2-e]benzimidazole-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)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 919.13 g/mol, XLogP of 7.24, 18 rotatable bonds, 4 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)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 164883705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).