[4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate

C35H44N4O10 — CID 145415793

About [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate

[4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate (PubChem CID 145415793) has the molecular formula C35H44N4O10 and a molecular weight of 680.75 g/mol. Its IUPAC name is [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
• PubChem CID: 145415793
• Molecular Formula: C35H44N4O10
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.31
• IUPAC Name: [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate
• SMILES: CCc1cc(NC(=O)CNC(=O)C(NC(=O)[C@H](Cc2ccc(OCCOCCOC)cc2)N2C(=O)C=CC2=O)C(C)C)ccc1COC=O
• InChI: InChI=1S/C35H44N4O10/c1-5-25-19-27(9-8-26(25)21-48-22-40)37-30(41)20-36-35(45)33(23(2)3)38-34(44)29(39-31(42)12-13-32(39)43)18-24-6-10-28(11-7-24)49-17-16-47-15-14-46-4/h6-13,19,22-23,29,33H,5,14-18,20-21H2,1-4H3,(H,36,45)(H,37,41)(H,38,44)/t29-,33?/m0/s1
• InChIKey: FEZLXZMUWFTHTM-WXTKOERCSA-N
• XLogP: 1.70
• TPSA: 178.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?

The IUPAC name of [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate (CID 145415793) is [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate.

What is the SMILES notation for [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?

The canonical SMILES for [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate is CCc1cc(NC(=O)CNC(=O)C(NC(=O)[C@H](Cc2ccc(OCCOCCOC)cc2)N2C(=O)C=CC2=O)C(C)C)ccc1COC=O.

What is the InChIKey of [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?

The InChIKey is FEZLXZMUWFTHTM-WXTKOERCSA-N. The full InChI is InChI=1S/C35H44N4O10/c1-5-25-19-27(9-8-26(25)21-48-22-40)37-30(41)20-36-35(45)33(23(2)3)38-34(44)29(39-31(42)12-13-32(39)43)18-24-6-10-28(11-7-24)49-17-16-47-15-14-46-4/h6-13,19,22-23,29,33H,5,14-18,20-21H2,1-4H3,(H,36,45)(H,37,41)(H,38,44)/t29-,33?/m0/s1.

What are the key properties of [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate?

[4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate has a molecular weight of 680.75 g/mol, XLogP of 1.70, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-ethylphenyl]methyl formate is sourced from PubChem (CID 145415793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).