(2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate

C20H26N6O10S — CID 137250397

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate
SMILESO=C(CCCC/N=C1\NS(=O)(=O)N\C1=N\CCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H26N6O10S/c27-13-7-8-14(28)25(13)35-17(31)5-1-3-11-21-19-20(24-37(33,34)23-19)22-12-4-2-6-18(32)36-26-15(29)9-10-16(26)30/h1-12H2,(H,21,23)(H,22,24)
InChIKeyOLOQWONRFMZVCA-UHFFFAOYSA-N
MW542.53 g/mol
LogP-1.22
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate (PubChem CID 137250397) has the molecular formula C20H26N6O10S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate
PubChem CID137250397
Molecular FormulaC20H26N6O10S
Molecular Weight542.53 g/mol
Exact Mass542.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate
SMILESO=C(CCCC/N=C1\NS(=O)(=O)N\C1=N\CCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H26N6O10S/c27-13-7-8-14(28)25(13)35-17(31)5-1-3-11-21-19-20(24-37(33,34)23-19)22-12-4-2-6-18(32)36-26-15(29)9-10-16(26)30/h1-12H2,(H,21,23)(H,22,24)
InChIKeyOLOQWONRFMZVCA-UHFFFAOYSA-N
XLogP-1.22
TPSA210.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate (CID 137250397) is (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate is O=C(CCCC/N=C1\NS(=O)(=O)N\C1=N\CCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate?
The InChIKey is OLOQWONRFMZVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O10S/c27-13-7-8-14(28)25(13)35-17(31)5-1-3-11-21-19-20(24-37(33,34)23-19)22-12-4-2-6-18(32)36-26-15(29)9-10-16(26)30/h1-12H2,(H,21,23)(H,22,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate has a molecular weight of 542.53 g/mol, XLogP of -1.22, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]imino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene]amino]pentanoate is sourced from PubChem (CID 137250397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).