N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C42H83N9O13S — CID 71611009

About N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 71611009) has the molecular formula C42H83N9O13S and a molecular weight of 954.24 g/mol. Its IUPAC name is N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 71611009
• Molecular Formula: C42H83N9O13S
• Molecular Weight: 954.24 g/mol
• Exact Mass: 953.58
• IUPAC Name: N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: C#COCCOCCOCCOCCOCNC(=S)NC12CNCCNCC(NC(=O)CCOCCOCCOCCOCCOCCOCCOC)(CNCCNC1)CNCCNC2
• InChI: InChI=1S/C42H83N9O13S/c1-3-54-14-15-57-20-21-60-28-29-63-30-31-64-38-49-40(65)51-42-35-46-8-5-43-32-41(33-44-6-9-47-36-42,34-45-7-10-48-37-42)50-39(52)4-11-55-16-17-58-22-23-61-26-27-62-25-24-59-19-18-56-13-12-53-2/h1,43-48H,4-38H2,2H3,(H,50,52)(H2,49,51,65)
• InChIKey: REAUVEGLEPOSAC-UHFFFAOYSA-N
• XLogP: -3.62
• TPSA: 236.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.24
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 71611009) is N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is C#COCCOCCOCCOCCOCNC(=S)NC12CNCCNCC(NC(=O)CCOCCOCCOCCOCCOCCOCCOC)(CNCCNC1)CNCCNC2.

What is the InChIKey of N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is REAUVEGLEPOSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N9O13S/c1-3-54-14-15-57-20-21-60-28-29-63-30-31-64-38-49-40(65)51-42-35-46-8-5-43-32-41(33-44-6-9-47-36-42,34-45-7-10-48-37-42)50-39(52)4-11-55-16-17-58-22-23-61-26-27-62-25-24-59-19-18-56-13-12-53-2/h1,43-48H,4-38H2,2H3,(H,50,52)(H2,49,51,65).

What are the key properties of N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 954.24 g/mol, XLogP of -3.62, 37 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 71611009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).