4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid

C39H44N16O9 — CID 58944531

About 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid

4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 58944531) has the molecular formula C39H44N16O9 and a molecular weight of 880.88 g/mol. Its IUPAC name is 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
• PubChem CID: 58944531
• Molecular Formula: C39H44N16O9
• Molecular Weight: 880.88 g/mol
• Exact Mass: 880.35
• IUPAC Name: 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
• SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)O)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
• InChI: InChI=1S/C39H44N16O9/c1-20(56)41-27-17-53(5)33(46-27)38(62)49-29-19-55(7)32(48-29)37(61)43-22-12-25(51(3)15-22)35(59)42-21-11-24(50(2)14-21)34(58)40-10-8-9-30(57)45-28-18-54(6)31(47-28)36(60)44-23-13-26(39(63)64)52(4)16-23/h11-19H,8-10H2,1-7H3,(H,40,58)(H,41,56)(H,42,59)(H,43,61)(H,44,60)(H,45,57)(H,49,62)(H,63,64)
• InChIKey: ZEQHRGQIPGZIRN-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 309.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.88
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

The IUPAC name of 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid (CID 58944531) is 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

The canonical SMILES for 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)O)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1.

What is the InChIKey of 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

The InChIKey is ZEQHRGQIPGZIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N16O9/c1-20(56)41-27-17-53(5)33(46-27)38(62)49-29-19-55(7)32(48-29)37(61)43-22-12-25(51(3)15-22)35(59)42-21-11-24(50(2)14-21)34(58)40-10-8-9-30(57)45-28-18-54(6)31(47-28)36(60)44-23-13-26(39(63)64)52(4)16-23/h11-19H,8-10H2,1-7H3,(H,40,58)(H,41,56)(H,42,59)(H,43,61)(H,44,60)(H,45,57)(H,49,62)(H,63,64).

What are the key properties of 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid?

4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 880.88 g/mol, XLogP of 1.72, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 58944531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).