3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid

C55H89N7O20 — CID 161450988

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid (PubChem CID 161450988) has the molecular formula C55H89N7O20 and a molecular weight of 1168.35 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid
• PubChem CID: 161450988
• Molecular Formula: C55H89N7O20
• Molecular Weight: 1168.35 g/mol
• Exact Mass: 1167.62
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid
• SMILES: CCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.CCOCCOCCOCCOCCOCCOCCOCCC(=O)NC[C@H](NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C)C(=O)O
• InChI: InChI=1S/C36H57N5O12.C19H32N2O8/c1-4-47-13-14-49-17-18-51-21-22-53-24-23-52-20-19-50-16-15-48-12-10-32(43)38-26-31(35(45)46)41-34(44)33-27(2)39-36(40-28(33)3)37-11-6-8-29-7-5-9-30(42)25-29;1-2-25-9-10-27-13-14-29-16-15-28-12-11-26-8-6-20-17(22)5-7-21-18(23)3-4-19(21)24/h5,7,9,25,31,42H,4,6,8,10-24,26H2,1-3H3,(H,38,43)(H,41,44)(H,45,46)(H,37,39,40);3-4H,2,5-16H2,1H3,(H,20,22)/t31-;/m0./s1
• InChIKey: WANIXVCFAUGCSI-YNMZEGNTSA-N
• XLogP: 1.19
• TPSA: 330.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.35
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid (CID 161450988) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid is CCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.CCOCCOCCOCCOCCOCCOCCOCCC(=O)NC[C@H](NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C)C(=O)O.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid?

The InChIKey is WANIXVCFAUGCSI-YNMZEGNTSA-N. The full InChI is InChI=1S/C36H57N5O12.C19H32N2O8/c1-4-47-13-14-49-17-18-51-21-22-53-24-23-52-20-19-50-16-15-48-12-10-32(43)38-26-31(35(45)46)41-34(44)33-27(2)39-36(40-28(33)3)37-11-6-8-29-7-5-9-30(42)25-29;1-2-25-9-10-27-13-14-29-16-15-28-12-11-26-8-6-20-17(22)5-7-21-18(23)3-4-19(21)24/h5,7,9,25,31,42H,4,6,8,10-24,26H2,1-3H3,(H,38,43)(H,41,44)(H,45,46)(H,37,39,40);3-4H,2,5-16H2,1H3,(H,20,22)/t31-;/m0./s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid has a molecular weight of 1168.35 g/mol, XLogP of 1.19, 51 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;(2S)-3-[3-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 161450988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).