4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid

C25H39N5O8 — CID 169289325

About 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid

4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid (PubChem CID 169289325) has the molecular formula C25H39N5O8 and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 169289325
• Molecular Formula: C25H39N5O8
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.28
• IUPAC Name: 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid
• SMILES: CCCN(CCN(CCN(C)C(=O)CC)C(=O)CCC(=O)O)C(=O)CCC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C25H39N5O8/c1-4-13-28(21(33)7-6-19(31)26-12-14-30-23(35)8-9-24(30)36)17-18-29(22(34)10-11-25(37)38)16-15-27(3)20(32)5-2/h8-9H,4-7,10-18H2,1-3H3,(H,26,31)(H,37,38)
• InChIKey: WMQAPRMADDLLKH-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 164.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid (CID 169289325) is 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid is CCCN(CCN(CCN(C)C(=O)CC)C(=O)CCC(=O)O)C(=O)CCC(=O)NCCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid?

The InChIKey is WMQAPRMADDLLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O8/c1-4-13-28(21(33)7-6-19(31)26-12-14-30-23(35)8-9-24(30)36)17-18-29(22(34)10-11-25(37)38)16-15-27(3)20(32)5-2/h8-9H,4-7,10-18H2,1-3H3,(H,26,31)(H,37,38).

What are the key properties of 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid?

4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 537.61 g/mol, XLogP of -0.39, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 169289325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).