(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate

C16H20N4O7S — CID 20685131

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate
SMILESO=C(CNC(=O)CC1SCC2CC(=O)NC21)NCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H20N4O7S/c21-10(4-9-16-8(7-28-9)3-11(22)19-16)17-5-12(23)18-6-15(26)27-20-13(24)1-2-14(20)25/h8-9,16H,1-7H2,(H,17,21)(H,18,23)(H,19,22)
InChIKeyFJFVRJJRWFOABT-UHFFFAOYSA-N
MW412.42 g/mol
LogP-2.16
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate (PubChem CID 20685131) has the molecular formula C16H20N4O7S and a molecular weight of 412.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate
PubChem CID20685131
Molecular FormulaC16H20N4O7S
Molecular Weight412.42 g/mol
Exact Mass412.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate
SMILESO=C(CNC(=O)CC1SCC2CC(=O)NC21)NCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H20N4O7S/c21-10(4-9-16-8(7-28-9)3-11(22)19-16)17-5-12(23)18-6-15(26)27-20-13(24)1-2-14(20)25/h8-9,16H,1-7H2,(H,17,21)(H,18,23)(H,19,22)
InChIKeyFJFVRJJRWFOABT-UHFFFAOYSA-N
XLogP-2.16
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloroacetyl)amino]acetate
CID 131842713
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-ethylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 138700216
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[(1-ethyl-3-methylimidazolidine-2-carbonyl)amino]acetyl]amino]acetate
CID 89272011
CID 20768516
CID 20768516
(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate
CID 135193646
[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]-2-oxoethyl]azanide;ethanol;yttrium
CID 169179109
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;pentane
CID 144985124
(2,5-dioxopyrrolidin-1-yl) 2-formamidoacetate
CID 59502327
(2,5-dioxopyrrolidin-1-yl) 2-(cyclopenta-2,4-diene-1-carbonylamino)acetate
CID 102050473
(2,5-dioxopyrrolidin-1-yl) 4-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoate
CID 124603219
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 118987154
(2,5-dioxopyrrolidin-1-yl) 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88868578

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate (CID 20685131) is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate is O=C(CNC(=O)CC1SCC2CC(=O)NC21)NCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate?
The InChIKey is FJFVRJJRWFOABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O7S/c21-10(4-9-16-8(7-28-9)3-11(22)19-16)17-5-12(23)18-6-15(26)27-20-13(24)1-2-14(20)25/h8-9,16H,1-7H2,(H,17,21)(H,18,23)(H,19,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate has a molecular weight of 412.42 g/mol, XLogP of -2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 20685131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).