[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen

C64H117N5O23 — CID 145098254

About [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen

[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen (PubChem CID 145098254) has the molecular formula C64H117N5O23 and a molecular weight of 1324.65 g/mol. Its IUPAC name is [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen.

Molecular Properties

• Compound Name: [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
• PubChem CID: 145098254
• Molecular Formula: C64H117N5O23
• Molecular Weight: 1324.65 g/mol
• Exact Mass: 1323.81
• IUPAC Name: [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)C(C)C.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C64H111N5O23.3H2/c1-52(2)61(67-58(70)50-69-59(71)14-15-60(69)72)63(74)65-54(5)62(73)66-57-13-12-56(51-92-64(75)53(3)4)55(49-57)11-8-16-68(17-9-19-78-25-27-82-33-35-86-41-43-90-47-45-88-39-37-84-31-29-80-23-21-76-6)18-10-20-79-26-28-83-34-36-87-42-44-91-48-46-89-40-38-85-32-30-81-24-22-77-7;;;/h12-15,49,52-54,61H,8-11,16-48,50-51H2,1-7H3,(H,65,74)(H,66,73)(H,67,70);3*1H/t54-,61-;;;/m0.../s1
• InChIKey: SIQVQCFYNMYEFA-XIJOKKRRSA-N
• XLogP: 3.17
• TPSA: 301.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 65
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.65
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?

The IUPAC name of [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen (CID 145098254) is [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen.

What is the SMILES notation for [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?

The canonical SMILES for [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen is COCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)C(C)C.[H][H].[H][H].[H][H].

What is the InChIKey of [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?

The InChIKey is SIQVQCFYNMYEFA-XIJOKKRRSA-N. The full InChI is InChI=1S/C64H111N5O23.3H2/c1-52(2)61(67-58(70)50-69-59(71)14-15-60(69)72)63(74)65-54(5)62(73)66-57-13-12-56(51-92-64(75)53(3)4)55(49-57)11-8-16-68(17-9-19-78-25-27-82-33-35-86-41-43-90-47-45-88-39-37-84-31-29-80-23-21-76-6)18-10-20-79-26-28-83-34-36-87-42-44-91-48-46-89-40-38-85-32-30-81-24-22-77-7;;;/h12-15,49,52-54,61H,8-11,16-48,50-51H2,1-7H3,(H,65,74)(H,66,73)(H,67,70);3*1H/t54-,61-;;;/m0.../s1.

What are the key properties of [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?

[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen has a molecular weight of 1324.65 g/mol, XLogP of 3.17, 65 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen is sourced from PubChem (CID 145098254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).