2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide

C20H29N3O6S2 — CID 157228367

IUPAC2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide
SMILESCCC(=O)CN1C(=O)CC(SC(C)CC(C)SC2CC(=O)N(CC(=O)NC)C2=O)C1=O
InChIInChI=1S/C20H29N3O6S2/c1-5-13(24)9-22-17(26)7-14(19(22)28)30-11(2)6-12(3)31-15-8-18(27)23(20(15)29)10-16(25)21-4/h11-12,14-15H,5-10H2,1-4H3,(H,21,25)
InChIKeyLKYVCCPWDIBPKW-UHFFFAOYSA-N
MW471.60 g/mol
LogP0.60
Rot. Bonds11

About 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide

2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide (PubChem CID 157228367) has the molecular formula C20H29N3O6S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide
PubChem CID157228367
Molecular FormulaC20H29N3O6S2
Molecular Weight471.60 g/mol
Exact Mass471.15
IUPAC Name2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide
SMILESCCC(=O)CN1C(=O)CC(SC(C)CC(C)SC2CC(=O)N(CC(=O)NC)C2=O)C1=O
InChIInChI=1S/C20H29N3O6S2/c1-5-13(24)9-22-17(26)7-14(19(22)28)30-11(2)6-12(3)31-15-8-18(27)23(20(15)29)10-16(25)21-4/h11-12,14-15H,5-10H2,1-4H3,(H,21,25)
InChIKeyLKYVCCPWDIBPKW-UHFFFAOYSA-N
XLogP0.60
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde
CID 161245769
2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide
CID 172565705
6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate
CID 66114621
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
CID 154980644
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 118201010
1-pentan-2-yl-3-pentan-2-ylsulfanylpyrrolidine-2,5-dione
CID 155453161
3-(1-aminopropan-2-ylsulfanyl)-1-cyclopropylpyrrolidine-2,5-dione
CID 66219616
3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
CID 170530784
4-[(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)methyl]-N-hydroxycyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 144786297
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide (CID 157228367) is 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide is CCC(=O)CN1C(=O)CC(SC(C)CC(C)SC2CC(=O)N(CC(=O)NC)C2=O)C1=O.
What is the InChIKey of 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is LKYVCCPWDIBPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S2/c1-5-13(24)9-22-17(26)7-14(19(22)28)30-11(2)6-12(3)31-15-8-18(27)23(20(15)29)10-16(25)21-4/h11-12,14-15H,5-10H2,1-4H3,(H,21,25).
What are the key properties of 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide?
2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 471.60 g/mol, XLogP of 0.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 157228367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).