[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C62H107N5O23 — CID 142493393

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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 142493393) has the molecular formula C62H107N5O23 and a molecular weight of 1290.55 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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 142493393
• Molecular Formula: C62H107N5O23
• Molecular Weight: 1290.55 g/mol
• Exact Mass: 1289.74
• 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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)CNC(=O)CN2C(=O)C=CC2=O)ccc1COC(=O)C(C)(C)C
• InChI: InChI=1S/C62H107N5O23/c1-52(64-56(68)49-63-57(69)50-67-58(70)13-14-59(67)71)60(72)65-55-12-11-54(51-90-61(73)62(2,3)4)53(48-55)10-7-15-66(16-8-18-76-24-26-80-32-34-84-40-42-88-46-44-86-38-36-82-30-28-78-22-20-74-5)17-9-19-77-25-27-81-33-35-85-41-43-89-47-45-87-39-37-83-31-29-79-23-21-75-6/h11-14,48,52H,7-10,15-47,49-51H2,1-6H3,(H,63,69)(H,64,68)(H,65,72)/t52-/m0/s1
• InChIKey: YTXMYOZSZPEGAY-MPLRIKRWSA-N
• XLogP: 1.80
• TPSA: 301.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 63
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1290.55
LogP ≤ 5	1.80
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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 142493393) 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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is COCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)CNC(=O)CN2C(=O)C=CC2=O)ccc1COC(=O)C(C)(C)C.

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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is YTXMYOZSZPEGAY-MPLRIKRWSA-N. The full InChI is InChI=1S/C62H107N5O23/c1-52(64-56(68)49-63-57(69)50-67-58(70)13-14-59(67)71)60(72)65-55-12-11-54(51-90-61(73)62(2,3)4)53(48-55)10-7-15-66(16-8-18-76-24-26-80-32-34-84-40-42-88-46-44-86-38-36-82-30-28-78-22-20-74-5)17-9-19-77-25-27-81-33-35-85-41-43-89-47-45-87-39-37-83-31-29-79-23-21-75-6/h11-14,48,52H,7-10,15-47,49-51H2,1-6H3,(H,63,69)(H,64,68)(H,65,72)/t52-/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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1290.55 g/mol, XLogP of 1.80, 63 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-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142493393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).