(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate

C18H21N3O6S — CID 167260961

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate
SMILESCN(CCNC(=O)CSCC(=O)ON1C(=O)CCC1=O)C(=O)c1ccccc1
InChIInChI=1S/C18H21N3O6S/c1-20(18(26)13-5-3-2-4-6-13)10-9-19-14(22)11-28-12-17(25)27-21-15(23)7-8-16(21)24/h2-6H,7-12H2,1H3,(H,19,22)
InChIKeyXDMNIONYNPDFQU-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.22
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate (PubChem CID 167260961) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate
PubChem CID167260961
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate
SMILESCN(CCNC(=O)CSCC(=O)ON1C(=O)CCC1=O)C(=O)c1ccccc1
InChIInChI=1S/C18H21N3O6S/c1-20(18(26)13-5-3-2-4-6-13)10-9-19-14(22)11-28-12-17(25)27-21-15(23)7-8-16(21)24/h2-6H,7-12H2,1H3,(H,19,22)
InChIKeyXDMNIONYNPDFQU-UHFFFAOYSA-N
XLogP0.22
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-[2-(propanoylamino)ethyl]sulfamic acid
CID 149480299
(2,5-dioxopyrrolidin-1-yl) 6-[(4-benzoylbenzoyl)amino]hexanoate
CID 18671258
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]sulfanyl-2-(methylamino)butanoate
CID 138456759
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-ethylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 138700216
(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
CID 167094690
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate
CID 134455246
(2,5-dioxopyrrolidin-1-yl) 3-oxo-3-(propylamino)propanoate
CID 121327288
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
CID 135352502
CID 89330987
CID 89330987
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate (CID 167260961) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate is CN(CCNC(=O)CSCC(=O)ON1C(=O)CCC1=O)C(=O)c1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate?
The InChIKey is XDMNIONYNPDFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-20(18(26)13-5-3-2-4-6-13)10-9-19-14(22)11-28-12-17(25)27-21-15(23)7-8-16(21)24/h2-6H,7-12H2,1H3,(H,19,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate has a molecular weight of 407.45 g/mol, XLogP of 0.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 167260961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).