N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide

C26H40N4O9S — CID 176953233

IUPACN-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide
SMILESCCN1C(=O)CC(OCCNC(=O)CC(SCC(=O)C(C)C)C(=O)NCCOC2CC(=O)N(C(C)C)C2=O)C1=O
InChIInChI=1S/C26H40N4O9S/c1-6-29-22(33)11-18(25(29)36)38-9-7-27-21(32)13-20(40-14-17(31)15(2)3)24(35)28-8-10-39-19-12-23(34)30(16(4)5)26(19)37/h15-16,18-20H,6-14H2,1-5H3,(H,27,32)(H,28,35)
InChIKeyUOQFCWUFUXQTMH-UHFFFAOYSA-N
MW584.69 g/mol
LogP-0.35
Rot. Bonds17

About N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide

N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide (PubChem CID 176953233) has the molecular formula C26H40N4O9S and a molecular weight of 584.69 g/mol. Its IUPAC name is N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide
PubChem CID176953233
Molecular FormulaC26H40N4O9S
Molecular Weight584.69 g/mol
Exact Mass584.25
IUPAC NameN-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide
SMILESCCN1C(=O)CC(OCCNC(=O)CC(SCC(=O)C(C)C)C(=O)NCCOC2CC(=O)N(C(C)C)C2=O)C1=O
InChIInChI=1S/C26H40N4O9S/c1-6-29-22(33)11-18(25(29)36)38-9-7-27-21(32)13-20(40-14-17(31)15(2)3)24(35)28-8-10-39-19-12-23(34)30(16(4)5)26(19)37/h15-16,18-20H,6-14H2,1-5H3,(H,27,32)(H,28,35)
InChIKeyUOQFCWUFUXQTMH-UHFFFAOYSA-N
XLogP-0.35
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-2-(4-methyl-3-oxopentyl)sulfanylbutanediamide;methanamine
CID 176953189
2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide
CID 178007847
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 121480755
3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 130352569
3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide
CID 67977208
N-(2-methoxyethyl)-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 9375273
3-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]-N-ethylpropanamide
CID 112697490
2-(3-methyl-2-oxobutyl)sulfanyl-4-[[4-(2-methylpropanoyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 176791439
6-(2,5-dioxo-3-propoxypyrrolidin-1-yl)hexanoyl fluoride
CID 145323329
3-(2-butoxyethylamino)-1-ethylpyrrolidine-2,5-dione
CID 61171064
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
6-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)amino]-4-methylhexanoic acid
CID 65289759

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide?
The IUPAC name of N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide (CID 176953233) is N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide.
What is the SMILES notation for N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide?
The canonical SMILES for N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide is CCN1C(=O)CC(OCCNC(=O)CC(SCC(=O)C(C)C)C(=O)NCCOC2CC(=O)N(C(C)C)C2=O)C1=O.
What is the InChIKey of N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide?
The InChIKey is UOQFCWUFUXQTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O9S/c1-6-29-22(33)11-18(25(29)36)38-9-7-27-21(32)13-20(40-14-17(31)15(2)3)24(35)28-8-10-39-19-12-23(34)30(16(4)5)26(19)37/h15-16,18-20H,6-14H2,1-5H3,(H,27,32)(H,28,35).
What are the key properties of N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide?
N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide has a molecular weight of 584.69 g/mol, XLogP of -0.35, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]-N'-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)oxyethyl]-2-(3-methyl-2-oxobutyl)sulfanylbutanediamide is sourced from PubChem (CID 176953233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).