N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide

C19H33N3O4S — CID 143795455

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
SMILESCC(C)SC1CC(=O)N(CCCCCC(=O)N(C)C(C(N)=O)C(C)C)C1=O
InChIInChI=1S/C19H33N3O4S/c1-12(2)17(18(20)25)21(5)15(23)9-7-6-8-10-22-16(24)11-14(19(22)26)27-13(3)4/h12-14,17H,6-11H2,1-5H3,(H2,20,25)
InChIKeyLWALQVIYQWEUMX-UHFFFAOYSA-N
MW399.56 g/mol
LogP1.78
Rot. Bonds11

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide (PubChem CID 143795455) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
PubChem CID143795455
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
SMILESCC(C)SC1CC(=O)N(CCCCCC(=O)N(C)C(C(N)=O)C(C)C)C1=O
InChIInChI=1S/C19H33N3O4S/c1-12(2)17(18(20)25)21(5)15(23)9-7-6-8-10-22-16(24)11-14(19(22)26)27-13(3)4/h12-14,17H,6-11H2,1-5H3,(H2,20,25)
InChIKeyLWALQVIYQWEUMX-UHFFFAOYSA-N
XLogP1.78
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
CID 118360441
6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
CID 126491665
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
CID 154980644
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid
CID 175773662
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
CID 143663749
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
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide (CID 143795455) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide is CC(C)SC1CC(=O)N(CCCCCC(=O)N(C)C(C(N)=O)C(C)C)C1=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide?
The InChIKey is LWALQVIYQWEUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-12(2)17(18(20)25)21(5)15(23)9-7-6-8-10-22-16(24)11-14(19(22)26)27-13(3)4/h12-14,17H,6-11H2,1-5H3,(H2,20,25).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide has a molecular weight of 399.56 g/mol, XLogP of 1.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide is sourced from PubChem (CID 143795455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).