[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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen

C65H121N5O23 — CID 177216840

IUPAC[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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)CC(C)C2=O)C(C)C)ccc1COC(=O)C(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C65H115N5O23.3H2/c1-52(2)61(68-59(71)50-70-60(72)48-54(5)64(70)75)63(74)66-55(6)62(73)67-58-14-13-57(51-93-65(76)53(3)4)56(49-58)12-9-15-69(16-10-18-79-24-26-83-32-34-87-40-42-91-46-44-89-38-36-85-30-28-81-22-20-77-7)17-11-19-80-25-27-84-33-35-88-41-43-92-47-45-90-39-37-86-31-29-82-23-21-78-8;;;/h13-14,49,52-55,61H,9-12,15-48,50-51H2,1-8H3,(H,66,74)(H,67,73)(H,68,71);3*1H/t54?,55-,61-;;;/m0.../s1
InChIKeyUYZBAEQAQBUOES-BPYZCJPISA-N
MW1340.69 g/mol
LogP3.64
Rot. Bonds65

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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen (PubChem CID 177216840) has the molecular formula C65H121N5O23 and a molecular weight of 1340.69 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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
PubChem CID177216840
Molecular FormulaC65H121N5O23
Molecular Weight1340.69 g/mol
Exact Mass1339.85
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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)CC(C)C2=O)C(C)C)ccc1COC(=O)C(C)C.[H][H].[H][H].[H][H]
InChIInChI=1S/C65H115N5O23.3H2/c1-52(2)61(68-59(71)50-70-60(72)48-54(5)64(70)75)63(74)66-55(6)62(73)67-58-14-13-57(51-93-65(76)53(3)4)56(49-58)12-9-15-69(16-10-18-79-24-26-83-32-34-87-40-42-91-46-44-89-38-36-85-30-28-81-22-20-77-7)17-11-19-80-25-27-84-33-35-88-41-43-92-47-45-90-39-37-86-31-29-82-23-21-78-8;;;/h13-14,49,52-55,61H,9-12,15-48,50-51H2,1-8H3,(H,66,74)(H,67,73)(H,68,71);3*1H/t54?,55-,61-;;;/m0.../s1
InChIKeyUYZBAEQAQBUOES-BPYZCJPISA-N
XLogP3.64
TPSA301.90 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds65
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.69
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen (CID 177216840) 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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]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)CC(C)C2=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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen?
The InChIKey is UYZBAEQAQBUOES-BPYZCJPISA-N. The full InChI is InChI=1S/C65H115N5O23.3H2/c1-52(2)61(68-59(71)50-70-60(72)48-54(5)64(70)75)63(74)66-55(6)62(73)67-58-14-13-57(51-93-65(76)53(3)4)56(49-58)12-9-15-69(16-10-18-79-24-26-83-32-34-87-40-42-91-46-44-89-38-36-85-30-28-81-22-20-77-7)17-11-19-80-25-27-84-33-35-88-41-43-92-47-45-90-39-37-86-31-29-82-23-21-78-8;;;/h13-14,49,52-55,61H,9-12,15-48,50-51H2,1-8H3,(H,66,74)(H,67,73)(H,68,71);3*1H/t54?,55-,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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen has a molecular weight of 1340.69 g/mol, XLogP of 3.64, 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)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate;molecular hydrogen is sourced from PubChem (CID 177216840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).