2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide

C35H63N9O10S2 — CID 172950858

About 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide

2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide (PubChem CID 172950858) has the molecular formula C35H63N9O10S2 and a molecular weight of 834.08 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide
• PubChem CID: 172950858
• Molecular Formula: C35H63N9O10S2
• Molecular Weight: 834.08 g/mol
• Exact Mass: 833.41
• IUPAC Name: 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide
• SMILES: C=C(NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CO/N=C(\CSC(C)C)CSC(C)(C)C)OCc1cn(CCOCCOCCOCCOCC)nn1
• InChI: InChI=1S/C35H63N9O10S2/c1-8-49-13-14-51-17-18-52-16-15-50-12-11-44-22-29(41-43-44)23-53-28(4)36-9-10-37-31(45)19-38-32(46)20-39-33(47)21-40-34(48)24-54-42-30(25-55-27(2)3)26-56-35(5,6)7/h22,27,36H,4,8-21,23-26H2,1-3,5-7H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/b42-30+
• InChIKey: QITCAVQTBQHWNU-OJZPPULMSA-N
• XLogP: 0.45
• TPSA: 226.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.08
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide?

The IUPAC name of 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide (CID 172950858) is 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide?

The canonical SMILES for 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide is C=C(NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CO/N=C(\CSC(C)C)CSC(C)(C)C)OCc1cn(CCOCCOCCOCCOCC)nn1.

What is the InChIKey of 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide?

The InChIKey is QITCAVQTBQHWNU-OJZPPULMSA-N. The full InChI is InChI=1S/C35H63N9O10S2/c1-8-49-13-14-51-17-18-52-16-15-50-12-11-44-22-29(41-43-44)23-53-28(4)36-9-10-37-31(45)19-38-32(46)20-39-33(47)21-40-34(48)24-54-42-30(25-55-27(2)3)26-56-35(5,6)7/h22,27,36H,4,8-21,23-26H2,1-3,5-7H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/b42-30+.

What are the key properties of 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide?

2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide has a molecular weight of 834.08 g/mol, XLogP of 0.45, 34 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[(E)-(1-tert-butylsulfanyl-3-propan-2-ylsulfanylpropan-2-ylidene)amino]oxyacetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[1-[[1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethenylamino]ethyl]acetamide is sourced from PubChem (CID 172950858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).