6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide

C19H34N2O5S2 — CID 118360441

IUPAC6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
SMILESCC(C)CS(=O)(=O)CCNC(=O)CCCCCN1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C19H34N2O5S2/c1-14(2)13-28(25,26)11-9-20-17(22)8-6-5-7-10-21-18(23)12-16(19(21)24)27-15(3)4/h14-16H,5-13H2,1-4H3,(H,20,22)
InChIKeyUWNKRCUYCRQPNJ-UHFFFAOYSA-N
MW434.62 g/mol
LogP2.00
Rot. Bonds13

About 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide

6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide (PubChem CID 118360441) has the molecular formula C19H34N2O5S2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
PubChem CID118360441
Molecular FormulaC19H34N2O5S2
Molecular Weight434.62 g/mol
Exact Mass434.19
IUPAC Name6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
SMILESCC(C)CS(=O)(=O)CCNC(=O)CCCCCN1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C19H34N2O5S2/c1-14(2)13-28(25,26)11-9-20-17(22)8-6-5-7-10-21-18(23)12-16(19(21)24)27-15(3)4/h14-16H,5-13H2,1-4H3,(H,20,22)
InChIKeyUWNKRCUYCRQPNJ-UHFFFAOYSA-N
XLogP2.00
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 118362321
N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanamide
CID 171599699
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(4-methylpentyl)hexanamide
CID 171520139
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 176728857
6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(3-oxobutyl)hexanamide
CID 122596559
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
CID 154980644

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide?
The IUPAC name of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide (CID 118360441) is 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide?
The canonical SMILES for 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide is CC(C)CS(=O)(=O)CCNC(=O)CCCCCN1C(=O)CC(SC(C)C)C1=O.
What is the InChIKey of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide?
The InChIKey is UWNKRCUYCRQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5S2/c1-14(2)13-28(25,26)11-9-20-17(22)8-6-5-7-10-21-18(23)12-16(19(21)24)27-15(3)4/h14-16H,5-13H2,1-4H3,(H,20,22).
What are the key properties of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide?
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide has a molecular weight of 434.62 g/mol, XLogP of 2.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide is sourced from PubChem (CID 118360441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).