ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

C58H77N7O13 — CID 101492511

About ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 101492511) has the molecular formula C58H77N7O13 and a molecular weight of 1080.29 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 101492511
• Molecular Formula: C58H77N7O13
• Molecular Weight: 1080.29 g/mol
• Exact Mass: 1079.56
• IUPAC Name: ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cn(CCOCCOCCOCCOCCOCCOCCOC)nn1
• InChI: InChI=1S/C58H77N7O13/c1-3-78-58(70)53(43-48-22-14-7-15-23-48)62-57(69)52(42-47-20-12-6-13-21-47)61-56(68)51(41-46-18-10-5-11-19-46)60-55(67)50(40-45-16-8-4-9-17-45)59-54(66)25-24-49-44-65(64-63-49)26-27-72-30-31-74-34-35-76-38-39-77-37-36-75-33-32-73-29-28-71-2/h4-23,44,50-53H,3,24-43H2,1-2H3,(H,59,66)(H,60,67)(H,61,68)(H,62,69)/t50-,51-,52-,53-/m0/s1
• InChIKey: XOXOGWDYMVNUCU-DLWBLUATSA-N
• XLogP: 3.43
• TPSA: 238.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.29
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 101492511) is ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cn(CCOCCOCCOCCOCCOCCOCCOC)nn1.

What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is XOXOGWDYMVNUCU-DLWBLUATSA-N. The full InChI is InChI=1S/C58H77N7O13/c1-3-78-58(70)53(43-48-22-14-7-15-23-48)62-57(69)52(42-47-20-12-6-13-21-47)61-56(68)51(41-46-18-10-5-11-19-46)60-55(67)50(40-45-16-8-4-9-17-45)59-54(66)25-24-49-44-65(64-63-49)26-27-72-30-31-74-34-35-76-38-39-77-37-36-75-33-32-73-29-28-71-2/h4-23,44,50-53H,3,24-43H2,1-2H3,(H,59,66)(H,60,67)(H,61,68)(H,62,69)/t50-,51-,52-,53-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1080.29 g/mol, XLogP of 3.43, 41 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101492511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).