[3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid

C19H31N4O9P — CID 59523646

About [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid

[3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid (PubChem CID 59523646) has the molecular formula C19H31N4O9P and a molecular weight of 490.45 g/mol. Its IUPAC name is [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid
• PubChem CID: 59523646
• Molecular Formula: C19H31N4O9P
• Molecular Weight: 490.45 g/mol
• Exact Mass: 490.18
• IUPAC Name: [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid
• SMILES: CC(=O)NC(CCP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C19H31N4O9P/c1-14(24)22-15(7-13-33(29,30)31)19(28)21-8-3-2-4-16(25)20-9-11-32-12-10-23-17(26)5-6-18(23)27/h5-6,15H,2-4,7-13H2,1H3,(H,20,25)(H,21,28)(H,22,24)(H2,29,30,31)
• InChIKey: OBWZTUAAVMADKB-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 191.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.45
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid?

The IUPAC name of [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid (CID 59523646) is [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid.

What is the SMILES notation for [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid?

The canonical SMILES for [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid is CC(=O)NC(CCP(=O)(O)O)C(=O)NCCCCC(=O)NCCOCCN1C(=O)C=CC1=O.

What is the InChIKey of [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid?

The InChIKey is OBWZTUAAVMADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N4O9P/c1-14(24)22-15(7-13-33(29,30)31)19(28)21-8-3-2-4-16(25)20-9-11-32-12-10-23-17(26)5-6-18(23)27/h5-6,15H,2-4,7-13H2,1H3,(H,20,25)(H,21,28)(H,22,24)(H2,29,30,31).

What are the key properties of [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid?

[3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid has a molecular weight of 490.45 g/mol, XLogP of -1.60, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetamido-4-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 59523646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).