(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate

C14H18N4O8S — CID 10873111

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N4O8S/c1-8(19)27-7-11(22)16-5-9(20)15-4-10(21)17-6-14(25)26-18-12(23)2-3-13(18)24/h2-7H2,1H3,(H,15,20)(H,16,22)(H,17,21)
InChIKeyYHVMSFHLNORALE-UHFFFAOYSA-N
MW402.39 g/mol
LogP-2.78
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 10873111) has the molecular formula C14H18N4O8S and a molecular weight of 402.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
PubChem CID10873111
Molecular FormulaC14H18N4O8S
Molecular Weight402.39 g/mol
Exact Mass402.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N4O8S/c1-8(19)27-7-11(22)16-5-9(20)15-4-10(21)17-6-14(25)26-18-12(23)2-3-13(18)24/h2-7H2,1H3,(H,15,20)(H,16,22)(H,17,21)
InChIKeyYHVMSFHLNORALE-UHFFFAOYSA-N
XLogP-2.78
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 5-2.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate (CID 10873111) is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate is CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is YHVMSFHLNORALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O8S/c1-8(19)27-7-11(22)16-5-9(20)15-4-10(21)17-6-14(25)26-18-12(23)2-3-13(18)24/h2-7H2,1H3,(H,15,20)(H,16,22)(H,17,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 402.39 g/mol, XLogP of -2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 10873111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).