(2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate

C20H21N3O6S — CID 175509556

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate
SMILESO=C(CCCN1C(=O)CC(Sc2ccccn2)(C2CC2)C1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H21N3O6S/c24-15-8-9-16(25)23(15)29-18(27)5-3-11-22-17(26)12-20(19(22)28,13-6-7-13)30-14-4-1-2-10-21-14/h1-2,4,10,13H,3,5-9,11-12H2
InChIKeyNWKOWIJJKLSZRH-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.47
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate

(2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate (PubChem CID 175509556) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate
PubChem CID175509556
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate
SMILESO=C(CCCN1C(=O)CC(Sc2ccccn2)(C2CC2)C1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H21N3O6S/c24-15-8-9-16(25)23(15)29-18(27)5-3-11-22-17(26)12-20(19(22)28,13-6-7-13)30-14-4-1-2-10-21-14/h1-2,4,10,13H,3,5-9,11-12H2
InChIKeyNWKOWIJJKLSZRH-UHFFFAOYSA-N
XLogP1.47
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-ethyl-4-pyridin-2-ylsulfanylheptanoate
CID 151107020
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
CID 90185799
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
CID 118423964
(2,5-dioxopyrrolidin-1-yl) 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
CID 146215567
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
CID 87286460
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
(2,5-dioxopyrrolidin-1-yl) 4-[(2S)-2-carbamoylpyrrolidin-1-yl]butanoate
CID 160509957
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90373307

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate (CID 175509556) is (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate is O=C(CCCN1C(=O)CC(Sc2ccccn2)(C2CC2)C1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate?
The InChIKey is NWKOWIJJKLSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-15-8-9-16(25)23(15)29-18(27)5-3-11-22-17(26)12-20(19(22)28,13-6-7-13)30-14-4-1-2-10-21-14/h1-2,4,10,13H,3,5-9,11-12H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate has a molecular weight of 431.47 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(3-cyclopropyl-2,5-dioxo-3-pyridin-2-ylsulfanylpyrrolidin-1-yl)butanoate is sourced from PubChem (CID 175509556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).