(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

C21H28N6O10 — CID 134546603

About (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 134546603) has the molecular formula C21H28N6O10 and a molecular weight of 524.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
• PubChem CID: 134546603
• Molecular Formula: C21H28N6O10
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.19
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
• SMILES: O=C(CCCN1C(=O)C=CC1O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C21H28N6O10/c28-13(2-1-9-26-17(32)3-4-18(26)33)23-11-15(30)25-12-16(31)24-10-14(29)22-8-7-21(36)37-27-19(34)5-6-20(27)35/h3-4,17,32H,1-2,5-12H2,(H,22,29)(H,23,28)(H,24,31)(H,25,30)
• InChIKey: ISMMJXBBQXGKSD-UHFFFAOYSA-N
• XLogP: -4.05
• TPSA: 220.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (CID 134546603) is (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is O=C(CCCN1C(=O)C=CC1O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The InChIKey is ISMMJXBBQXGKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O10/c28-13(2-1-9-26-17(32)3-4-18(26)33)23-11-15(30)25-12-16(31)24-10-14(29)22-8-7-21(36)37-27-19(34)5-6-20(27)35/h3-4,17,32H,1-2,5-12H2,(H,22,29)(H,23,28)(H,24,31)(H,25,30).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 524.49 g/mol, XLogP of -4.05, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 134546603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).