1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide

C48H68N18O11 — CID 166694436

About 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide

1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide (PubChem CID 166694436) has the molecular formula C48H68N18O11 and a molecular weight of 1073.19 g/mol. Its IUPAC name is 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide
• PubChem CID: 166694436
• Molecular Formula: C48H68N18O11
• Molecular Weight: 1073.19 g/mol
• Exact Mass: 1072.53
• IUPAC Name: 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCN2CCNCC2)n1
• InChI: InChI=1S/C48H68N18O11/c1-61-16-14-51-41(61)47(73)55-32-26-34(62(2)28-32)44(70)52-11-8-40(69)58-37-31-65(5)43(60-37)48(74)56-33-27-35(63(3)29-33)45(71)53-10-7-39(68)57-36-30-64(4)42(59-36)46(72)54-9-6-38(67)50-15-20-75-22-24-77-25-23-76-21-19-66-17-12-49-13-18-66/h14,16,26-31,49H,6-13,15,17-25H2,1-5H3,(H,50,67)(H,52,70)(H,53,71)(H,54,72)(H,55,73)(H,56,74)(H,57,68)(H,58,69)
• InChIKey: KPOUIWDKDVTBGC-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 339.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.19
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	9
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 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide?

The IUPAC name of 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide (CID 166694436) is 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide.

What is the SMILES notation for 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide?

The canonical SMILES for 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide is Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCN2CCNCC2)n1.

What is the InChIKey of 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide?

The InChIKey is KPOUIWDKDVTBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N18O11/c1-61-16-14-51-41(61)47(73)55-32-26-34(62(2)28-32)44(70)52-11-8-40(69)58-37-31-65(5)43(60-37)48(74)56-33-27-35(63(3)29-33)45(71)53-10-7-39(68)57-36-30-64(4)42(59-36)46(72)54-9-6-38(67)50-15-20-75-22-24-77-25-23-76-21-19-66-17-12-49-13-18-66/h14,16,26-31,49H,6-13,15,17-25H2,1-5H3,(H,50,67)(H,52,70)(H,53,71)(H,54,72)(H,55,73)(H,56,74)(H,57,68)(H,58,69).

What are the key properties of 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide?

1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide has a molecular weight of 1073.19 g/mol, XLogP of -1.22, 30 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide is sourced from PubChem (CID 166694436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).