3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate

C59H81F5N4O18 — CID 176978486

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate (PubChem CID 176978486) has the molecular formula C59H81F5N4O18 and a molecular weight of 1229.30 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 176978486
• Molecular Formula: C59H81F5N4O18
• Molecular Weight: 1229.30 g/mol
• Exact Mass: 1228.55
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate
• SMILES: CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC.O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCC(=O)NCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C32H26F5N3O5.C27H55NO13/c33-27-28(34)30(36)32(31(37)29(27)35)45-26(44)15-16-38-24(42)17-39-23(41)11-5-6-12-25(43)40-18-21-9-2-1-7-19(21)13-14-20-8-3-4-10-22(20)40;1-28-27(29)3-4-31-7-8-33-11-12-35-15-16-37-19-20-39-23-24-41-26-25-40-22-21-38-18-17-36-14-13-34-10-9-32-6-5-30-2/h1-4,7-10H,5-6,11-12,15-18H2,(H,38,42)(H,39,41);3-26H2,1-2H3,(H,28,29)
• InChIKey: NPGXDAIXHAOTKS-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 244.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.30
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate (CID 176978486) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate is CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC.O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCC(=O)NCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate?

The InChIKey is NPGXDAIXHAOTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F5N3O5.C27H55NO13/c33-27-28(34)30(36)32(31(37)29(27)35)45-26(44)15-16-38-24(42)17-39-23(41)11-5-6-12-25(43)40-18-21-9-2-1-7-19(21)13-14-20-8-3-4-10-22(20)40;1-28-27(29)3-4-31-7-8-33-11-12-35-15-16-37-19-20-39-23-24-41-26-25-40-22-21-38-18-17-36-14-13-34-10-9-32-6-5-30-2/h1-4,7-10H,5-6,11-12,15-18H2,(H,38,42)(H,39,41);3-26H2,1-2H3,(H,28,29).

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate?

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate has a molecular weight of 1229.30 g/mol, XLogP of 4.37, 47 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide;(2,3,4,5,6-pentafluorophenyl) 3-[[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 176978486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).