N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide

C58H81N17O16 — CID 170693180

About N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide

N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide (PubChem CID 170693180) has the molecular formula C58H81N17O16 and a molecular weight of 1272.39 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide
• PubChem CID: 170693180
• Molecular Formula: C58H81N17O16
• Molecular Weight: 1272.39 g/mol
• Exact Mass: 1271.60
• IUPAC Name: N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-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)NCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(N)cc2)n1
• InChI: InChI=1S/C58H81N17O16/c1-71-18-16-61-51(71)57(82)65-41-34-44(72(2)36-41)54(79)62-15-12-50(78)68-47-39-75(5)53(70-47)58(83)66-42-35-45(73(3)37-42)55(80)63-14-11-49(77)67-46-38-74(4)52(69-46)56(81)64-13-10-48(76)60-17-19-84-20-21-85-22-23-86-24-25-87-26-27-88-28-29-89-30-31-90-32-33-91-43-8-6-40(59)7-9-43/h6-9,16,18,34-39H,10-15,17,19-33,59H2,1-5H3,(H,60,76)(H,62,79)(H,63,80)(H,64,81)(H,65,82)(H,66,83)(H,67,77)(H,68,78)
• InChIKey: OUXXPBGJGNEDBA-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 395.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.39
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide?

The IUPAC name of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide (CID 170693180) is N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide?

The canonical SMILES for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-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)NCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(N)cc2)n1.

What is the InChIKey of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide?

The InChIKey is OUXXPBGJGNEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H81N17O16/c1-71-18-16-61-51(71)57(82)65-41-34-44(72(2)36-41)54(79)62-15-12-50(78)68-47-39-75(5)53(70-47)58(83)66-42-35-45(73(3)37-42)55(80)63-14-11-49(77)67-46-38-74(4)52(69-46)56(81)64-13-10-48(76)60-17-19-84-20-21-85-22-23-86-24-25-87-26-27-88-28-29-89-30-31-90-32-33-91-43-8-6-40(59)7-9-43/h6-9,16,18,34-39H,10-15,17,19-33,59H2,1-5H3,(H,60,76)(H,62,79)(H,63,80)(H,64,81)(H,65,82)(H,66,83)(H,67,77)(H,68,78).

What are the key properties of N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide?

N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide has a molecular weight of 1272.39 g/mol, XLogP of 0.60, 43 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-[2-[2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-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-carboxamide is sourced from PubChem (CID 170693180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).