(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C26H31FN6O11 — CID 142608999

About (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 142608999) has the molecular formula C26H31FN6O11 and a molecular weight of 622.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 142608999
• Molecular Formula: C26H31FN6O11
• Molecular Weight: 622.56 g/mol
• Exact Mass: 622.20
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)F)cc1
• InChI: InChI=1S/C26H31FN6O11/c1-14(30-19(35)3-2-4-23(39)44-33-21(37)9-10-22(33)38)24(40)29-12-20(36)32-17(11-18(28)34)25(41)31-16-7-5-15(6-8-16)13-43-26(27)42/h5-8,14,17H,2-4,9-13H2,1H3,(H2,28,34)(H,29,40)(H,30,35)(H,31,41)(H,32,36)
• InChIKey: URLIGPMYQIIJLU-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 249.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.56
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 142608999) is (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CC(NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)F)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is URLIGPMYQIIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O11/c1-14(30-19(35)3-2-4-23(39)44-33-21(37)9-10-22(33)38)24(40)29-12-20(36)32-17(11-18(28)34)25(41)31-16-7-5-15(6-8-16)13-43-26(27)42/h5-8,14,17H,2-4,9-13H2,1H3,(H2,28,34)(H,29,40)(H,30,35)(H,31,41)(H,32,36).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 622.56 g/mol, XLogP of -1.01, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[2-[[4-amino-1-[4-(carbonofluoridoyloxymethyl)anilino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 142608999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).