4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid

C50H55N21O11 — CID 175832542

About 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid

4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid (PubChem CID 175832542) has the molecular formula C50H55N21O11 and a molecular weight of 1126.13 g/mol. Its IUPAC name is 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid
• PubChem CID: 175832542
• Molecular Formula: C50H55N21O11
• Molecular Weight: 1126.13 g/mol
• Exact Mass: 1125.44
• IUPAC Name: 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3c[nH]c(C(=O)O)n3)n(C)c2)n1
• InChI: InChI=1S/C50H55N21O11/c1-65-14-13-51-40(65)47(78)56-29-18-32(68(4)23-29)45(76)55-26-17-33(69(5)20-26)46(77)64-36-25-71(7)42(63-36)49(80)58-27-15-30(66(2)21-27)43(74)52-11-8-9-37(72)60-35-24-70(6)41(62-35)48(79)57-28-16-31(67(3)22-28)44(75)53-12-10-38(73)59-34-19-54-39(61-34)50(81)82/h13-25H,8-12H2,1-7H3,(H,52,74)(H,53,75)(H,54,61)(H,55,76)(H,56,78)(H,57,79)(H,58,80)(H,59,73)(H,60,72)(H,64,77)(H,81,82)
• InChIKey: RSIBRIWQMXAKLP-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 401.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.13
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid?

The IUPAC name of 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid (CID 175832542) is 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid.

What is the SMILES notation for 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid?

The canonical SMILES for 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid is Cn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3c[nH]c(C(=O)O)n3)n(C)c2)n1.

What is the InChIKey of 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid?

The InChIKey is RSIBRIWQMXAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N21O11/c1-65-14-13-51-40(65)47(78)56-29-18-32(68(4)23-29)45(76)55-26-17-33(69(5)20-26)46(77)64-36-25-71(7)42(63-36)49(80)58-27-15-30(66(2)21-27)43(74)52-11-8-9-37(72)60-35-24-70(6)41(62-35)48(79)57-28-16-31(67(3)22-28)44(75)53-12-10-38(73)59-34-19-54-39(61-34)50(81)82/h13-25H,8-12H2,1-7H3,(H,52,74)(H,53,75)(H,54,61)(H,55,76)(H,56,78)(H,57,79)(H,58,80)(H,59,73)(H,60,72)(H,64,77)(H,81,82).

What are the key properties of 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid?

4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid has a molecular weight of 1126.13 g/mol, XLogP of 1.83, 22 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 175832542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).