benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate

C56H74N18O13 — CID 166694320

About benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate

benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate (PubChem CID 166694320) has the molecular formula C56H74N18O13 and a molecular weight of 1207.32 g/mol. Its IUPAC name is benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
• PubChem CID: 166694320
• Molecular Formula: C56H74N18O13
• Molecular Weight: 1207.32 g/mol
• Exact Mass: 1206.57
• IUPAC Name: benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
• 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)NCCOCCOCCOCCN2CCN(C(=O)OCc3ccccc3)CC2)n1
• InChI: InChI=1S/C56H74N18O13/c1-68-19-17-58-48(68)54(81)62-39-31-41(69(2)33-39)51(78)59-16-13-47(77)65-44-36-72(5)50(67-44)55(82)63-40-32-42(70(3)34-40)52(79)60-15-12-46(76)64-43-35-71(4)49(66-43)53(80)61-14-11-45(75)57-18-25-84-27-29-86-30-28-85-26-24-73-20-22-74(23-21-73)56(83)87-37-38-9-7-6-8-10-38/h6-10,17,19,31-36H,11-16,18,20-30,37H2,1-5H3,(H,57,75)(H,59,78)(H,60,79)(H,61,80)(H,62,81)(H,63,82)(H,64,76)(H,65,77)
• InChIKey: BFEZBXMQFGCADK-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 356.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.32
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate (CID 166694320) is benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate 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)NCCOCCOCCOCCN2CCN(C(=O)OCc3ccccc3)CC2)n1.

What is the InChIKey of benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?

The InChIKey is BFEZBXMQFGCADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N18O13/c1-68-19-17-58-48(68)54(81)62-39-31-41(69(2)33-39)51(78)59-16-13-47(77)65-44-36-72(5)50(67-44)55(82)63-40-32-42(70(3)34-40)52(79)60-15-12-46(76)64-43-35-71(4)49(66-43)53(80)61-14-11-45(75)57-18-25-84-27-29-86-30-28-85-26-24-73-20-22-74(23-21-73)56(83)87-37-38-9-7-6-8-10-38/h6-10,17,19,31-36H,11-16,18,20-30,37H2,1-5H3,(H,57,75)(H,59,78)(H,60,79)(H,61,80)(H,62,81)(H,63,82)(H,64,76)(H,65,77).

What are the key properties of benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate?

benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 1207.32 g/mol, XLogP of 0.83, 32 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[2-[2-[2-[3-[[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]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 166694320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).