1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

C39H44N16O9 — CID 167441329

About 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 167441329) has the molecular formula C39H44N16O9 and a molecular weight of 880.88 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
• PubChem CID: 167441329
• Molecular Formula: C39H44N16O9
• Molecular Weight: 880.88 g/mol
• Exact Mass: 880.35
• IUPAC Name: 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
• SMILES: Cn1cc(NC(=O)c2nccn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(C(=O)Nc2cc(NC(=O)CCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)O)n(C)c4)n3)n(C)c2)n1
• InChI: InChI=1S/C39H44N16O9/c1-50-12-11-40-33(50)36(60)42-22-14-27(52(3)17-22)48-31(58)9-7-30(57)45-26-20-55(6)35(47-26)38(62)43-23-15-28(53(4)18-23)49-32(59)10-8-29(56)44-25-19-54(5)34(46-25)37(61)41-21-13-24(39(63)64)51(2)16-21/h11-20H,7-10H2,1-6H3,(H,41,61)(H,42,60)(H,43,62)(H,44,56)(H,45,57)(H,48,58)(H,49,59)(H,63,64)
• InChIKey: DRPDEZMOJCTNHV-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 309.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.88
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The IUPAC name of 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 167441329) is 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is Cn1cc(NC(=O)c2nccn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(C(=O)Nc2cc(NC(=O)CCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)O)n(C)c4)n3)n(C)c2)n1.

What is the InChIKey of 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

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

What are the key properties of 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 880.88 g/mol, XLogP of 2.07, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 167441329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).