4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid

C41H52N18O9 — CID 170563912

About 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid

4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 170563912) has the molecular formula C41H52N18O9 and a molecular weight of 940.98 g/mol. Its IUPAC name is 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 170563912
• Molecular Formula: C41H52N18O9
• Molecular Weight: 940.98 g/mol
• Exact Mass: 940.42
• IUPAC Name: 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: Cn1cc(NC(=O)c2nccn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(C(=O)Nc2cc(NC(=O)CCC(=O)Nc3cn(C)c(NC(=O)CCC(=O)O)n3)n(CCCCCCN=[N+]=[N-])c2)n1
• InChI: InChI=1S/C41H52N18O9/c1-55-18-16-43-37(55)39(67)45-25-19-29(56(2)21-25)51-33(62)11-9-31(60)47-27-23-57(3)38(49-27)40(68)46-26-20-30(59(22-26)17-8-6-5-7-15-44-54-42)52-34(63)12-10-32(61)48-28-24-58(4)41(50-28)53-35(64)13-14-36(65)66/h16,18-24H,5-15,17H2,1-4H3,(H,45,67)(H,46,68)(H,47,60)(H,48,61)(H,51,62)(H,52,63)(H,65,66)(H,50,53,64)
• InChIKey: IMKOTDSEYCXEPR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 353.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.98
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid (CID 170563912) is 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid is Cn1cc(NC(=O)c2nccn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(C(=O)Nc2cc(NC(=O)CCC(=O)Nc3cn(C)c(NC(=O)CCC(=O)O)n3)n(CCCCCCN=[N+]=[N-])c2)n1.

What is the InChIKey of 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is IMKOTDSEYCXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N18O9/c1-55-18-16-43-37(55)39(67)45-25-19-29(56(2)21-25)51-33(62)11-9-31(60)47-27-23-57(3)38(49-27)40(68)46-26-20-30(59(22-26)17-8-6-5-7-15-44-54-42)52-34(63)12-10-32(61)48-28-24-58(4)41(50-28)53-35(64)13-14-36(65)66/h16,18-24H,5-15,17H2,1-4H3,(H,45,67)(H,46,68)(H,47,60)(H,48,61)(H,51,62)(H,52,63)(H,65,66)(H,50,53,64).

What are the key properties of 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid?

4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 940.98 g/mol, XLogP of 3.92, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[1-(6-azidohexyl)-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]-1-methylimidazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170563912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).