4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide

C47H47N19O8 — CID 15460566

About 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide

4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide (PubChem CID 15460566) has the molecular formula C47H47N19O8 and a molecular weight of 1006.02 g/mol. Its IUPAC name is 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 15460566
• Molecular Formula: C47H47N19O8
• Molecular Weight: 1006.02 g/mol
• Exact Mass: 1005.39
• IUPAC Name: 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)Nc7cn(C)c(C(=O)NCCC#N)n7)n6)n5)cc4)cn3C)cn2C)cc1C(=O)NCCC#N
• InChI: InChI=1S/C47H47N19O8/c1-61-21-29(17-31(61)42(69)50-15-7-13-48)53-44(71)33-19-30(22-63(33)3)54-43(70)32-18-28(20-62(32)2)52-40(67)26-9-11-27(12-10-26)41(68)58-34-23-65(5)38(56-34)46(73)60-36-25-66(6)39(57-36)47(74)59-35-24-64(4)37(55-35)45(72)51-16-8-14-49/h9-12,17-25H,7-8,15-16H2,1-6H3,(H,50,69)(H,51,72)(H,52,67)(H,53,71)(H,54,70)(H,58,68)(H,59,74)(H,60,73)
• InChIKey: RKDCTTAUZIOJNZ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 348.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.02
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide (CID 15460566) is 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)Nc7cn(C)c(C(=O)NCCC#N)n7)n6)n5)cc4)cn3C)cn2C)cc1C(=O)NCCC#N.

What is the InChIKey of 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is RKDCTTAUZIOJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N19O8/c1-61-21-29(17-31(61)42(69)50-15-7-13-48)53-44(71)33-19-30(22-63(33)3)54-43(70)32-18-28(20-62(32)2)52-40(67)26-9-11-27(12-10-26)41(68)58-34-23-65(5)38(56-34)46(73)60-36-25-66(6)39(57-36)47(74)59-35-24-64(4)37(55-35)45(72)51-16-8-14-49/h9-12,17-25H,7-8,15-16H2,1-6H3,(H,50,69)(H,51,72)(H,52,67)(H,53,71)(H,54,70)(H,58,68)(H,59,74)(H,60,73).

What are the key properties of 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide?

4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1006.02 g/mol, XLogP of 2.70, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 15460566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).