(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

C22H30N6O10 — CID 139333292

About (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 139333292) has the molecular formula C22H30N6O10 and a molecular weight of 538.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
• PubChem CID: 139333292
• Molecular Formula: C22H30N6O10
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.20
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
• SMILES: CN(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
• InChI: InChI=1S/C22H30N6O10/c1-27(19(34)5-3-11-29)10-2-4-15(30)24-13-17(32)26-14-18(33)25-12-16(31)23-9-8-22(37)38-28-20(35)6-7-21(28)36/h3,5,11H,2,4,6-10,12-14H2,1H3,(H,23,31)(H,24,30)(H,25,33)(H,26,32)/b5-3-
• InChIKey: DJISLPZSRNXOEM-HYXAFXHYSA-N
• XLogP: -3.56
• TPSA: 217.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (CID 139333292) is (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is CN(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The InChIKey is DJISLPZSRNXOEM-HYXAFXHYSA-N. The full InChI is InChI=1S/C22H30N6O10/c1-27(19(34)5-3-11-29)10-2-4-15(30)24-13-17(32)26-14-18(33)25-12-16(31)23-9-8-22(37)38-28-20(35)6-7-21(28)36/h3,5,11H,2,4,6-10,12-14H2,1H3,(H,23,31)(H,24,30)(H,25,33)(H,26,32)/b5-3-.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 538.51 g/mol, XLogP of -3.56, 16 rotatable bonds, 4 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-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 139333292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).