2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide

C58H99N17O8 — CID 25163020

About 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide

2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide (PubChem CID 25163020) has the molecular formula C58H99N17O8 and a molecular weight of 1162.54 g/mol. Its IUPAC name is 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide
• PubChem CID: 25163020
• Molecular Formula: C58H99N17O8
• Molecular Weight: 1162.54 g/mol
• Exact Mass: 1161.79
• IUPAC Name: 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)n1
• InChI: InChI=1S/C58H99N17O8/c1-3-38-81-40-42-83-43-41-82-39-29-62-56-63-57(72-34-30-70(31-35-72)54(79)24-18-12-8-4-6-10-14-21-27-60-52(77)47-74-45-50(66-68-74)23-17-16-20-26-59)65-58(64-56)73-36-32-71(33-37-73)55(80)25-19-13-9-5-7-11-15-22-28-61-53(78)48-75-46-51(67-69-75)44-49(2)76/h1,45-46,49,76H,4-44,47-48,59H2,2H3,(H,60,77)(H,61,78)(H,62,63,64,65)/t49-/m1/s1
• InChIKey: UKNOLBSSINDZMM-ANFMRNGASA-N
• XLogP: 3.70
• TPSA: 291.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide?

The IUPAC name of 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide (CID 25163020) is 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide.

What is the SMILES notation for 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide?

The canonical SMILES for 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)n1.

What is the InChIKey of 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide?

The InChIKey is UKNOLBSSINDZMM-ANFMRNGASA-N. The full InChI is InChI=1S/C58H99N17O8/c1-3-38-81-40-42-83-43-41-82-39-29-62-56-63-57(72-34-30-70(31-35-72)54(79)24-18-12-8-4-6-10-14-21-27-60-52(77)47-74-45-50(66-68-74)23-17-16-20-26-59)65-58(64-56)73-36-32-71(33-37-73)55(80)25-19-13-9-5-7-11-15-22-28-61-53(78)48-75-46-51(67-69-75)44-49(2)76/h1,45-46,49,76H,4-44,47-48,59H2,2H3,(H,60,77)(H,61,78)(H,62,63,64,65)/t49-/m1/s1.

What are the key properties of 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide?

2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide has a molecular weight of 1162.54 g/mol, XLogP of 3.70, 46 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]acetamide is sourced from PubChem (CID 25163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).