N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide

C71H95N7O7 — CID 102280162

About N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide

N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide (PubChem CID 102280162) has the molecular formula C71H95N7O7 and a molecular weight of 1158.58 g/mol. Its IUPAC name is N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide
• PubChem CID: 102280162
• Molecular Formula: C71H95N7O7
• Molecular Weight: 1158.58 g/mol
• Exact Mass: 1157.73
• IUPAC Name: N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide
• SMILES: CC(=O)NCCCCCCc1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)c2ccccn2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)c2ccccn2)c(OCCNC(=O)c2ccccn2)c(C(C)(C)C)c1
• InChI: InChI=1S/C71H95N7O7/c1-47(79)72-31-23-18-17-19-27-48-41-51(61(54(42-48)69(8,9)10)83-38-35-76-64(80)57-28-20-24-32-73-57)60(52-43-49(67(2,3)4)45-55(70(11,12)13)62(52)84-39-36-77-65(81)58-29-21-25-33-74-58)53-44-50(68(5,6)7)46-56(71(14,15)16)63(53)85-40-37-78-66(82)59-30-22-26-34-75-59/h20-22,24-26,28-30,32-34,41-46,60H,17-19,23,27,31,35-40H2,1-16H3,(H,72,79)(H,76,80)(H,77,81)(H,78,82)
• InChIKey: QLRHHICLIJWCTB-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 182.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.58
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide (CID 102280162) is N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide is CC(=O)NCCCCCCc1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)c2ccccn2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OCCNC(=O)c2ccccn2)c(OCCNC(=O)c2ccccn2)c(C(C)(C)C)c1.

What is the InChIKey of N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide?

The InChIKey is QLRHHICLIJWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H95N7O7/c1-47(79)72-31-23-18-17-19-27-48-41-51(61(54(42-48)69(8,9)10)83-38-35-76-64(80)57-28-20-24-32-73-57)60(52-43-49(67(2,3)4)45-55(70(11,12)13)62(52)84-39-36-77-65(81)58-29-21-25-33-74-58)53-44-50(68(5,6)7)46-56(71(14,15)16)63(53)85-40-37-78-66(82)59-30-22-26-34-75-59/h20-22,24-26,28-30,32-34,41-46,60H,17-19,23,27,31,35-40H2,1-16H3,(H,72,79)(H,76,80)(H,77,81)(H,78,82).

What are the key properties of N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide?

N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide has a molecular weight of 1158.58 g/mol, XLogP of 13.20, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-acetamidohexyl)-2-[bis[3,5-ditert-butyl-2-[2-(pyridine-2-carbonylamino)ethoxy]phenyl]methyl]-6-tert-butylphenoxy]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 102280162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).