(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC(NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)F)cc1
InChIInChI=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)
InChIKeyURLIGPMYQIIJLU-UHFFFAOYSA-N
MW622.56 g/mol
LogP-1.01
Rot. Bonds16
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).
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Sources
- PubChem CID 142608999 — identifiers, structure, computed properties (public domain)
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