2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide

C29H54N2O2S — CID 146228589

IUPAC2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide
SMILESCCCCCCCC(C)(CCCC)C(=S)NCCCCN1C(=O)CC(C(C)(C)CCCC)C1=O
InChIInChI=1S/C29H54N2O2S/c1-7-10-13-14-15-20-29(6,19-12-9-3)27(34)30-21-16-17-22-31-25(32)23-24(26(31)33)28(4,5)18-11-8-2/h24H,7-23H2,1-6H3,(H,30,34)
InChIKeyYFCAVDGHSZTDTG-UHFFFAOYSA-N
MW494.83 g/mol
LogP7.83
Rot. Bonds19

About 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide

2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide (PubChem CID 146228589) has the molecular formula C29H54N2O2S and a molecular weight of 494.83 g/mol. Its IUPAC name is 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide.

Molecular Properties

Compound Name2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide
PubChem CID146228589
Molecular FormulaC29H54N2O2S
Molecular Weight494.83 g/mol
Exact Mass494.39
IUPAC Name2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide
SMILESCCCCCCCC(C)(CCCC)C(=S)NCCCCN1C(=O)CC(C(C)(C)CCCC)C1=O
InChIInChI=1S/C29H54N2O2S/c1-7-10-13-14-15-20-29(6,19-12-9-3)27(34)30-21-16-17-22-31-25(32)23-24(26(31)33)28(4,5)18-11-8-2/h24H,7-23H2,1-6H3,(H,30,34)
InChIKeyYFCAVDGHSZTDTG-UHFFFAOYSA-N
XLogP7.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.83
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2,5-dioxo-3-pentylpyrrolidin-1-yl)butyl]-2,2-dimethylpropanethioamide
CID 155383633
1-octyl-3-(octylamino)pyrrolidine-2,5-dione
CID 512833
3-tert-butyl-1-(3-oxoheptyl)pyrrolidine-2,5-dione
CID 58051575
N-[2-[2-[2-(3-ethyl-3-methylpentoxy)ethoxy]ethoxy]ethyl]-3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 166462537
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 162456959
N,1-didodecyl-5-oxopyrrolidine-3-carboxamide
CID 66680655
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
1-S,3-S-bis(2,4,4-trimethylpentan-2-yl) 2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]propanebis(thioate)
CID 101452670
6-[3-(3-ethyl-4-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 174300666

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide?
The IUPAC name of 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide (CID 146228589) is 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide.
What is the SMILES notation for 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide?
The canonical SMILES for 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide is CCCCCCCC(C)(CCCC)C(=S)NCCCCN1C(=O)CC(C(C)(C)CCCC)C1=O.
What is the InChIKey of 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide?
The InChIKey is YFCAVDGHSZTDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O2S/c1-7-10-13-14-15-20-29(6,19-12-9-3)27(34)30-21-16-17-22-31-25(32)23-24(26(31)33)28(4,5)18-11-8-2/h24H,7-23H2,1-6H3,(H,30,34).
What are the key properties of 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide?
2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide has a molecular weight of 494.83 g/mol, XLogP of 7.83, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methyl-N-[4-[3-(2-methylhexan-2-yl)-2,5-dioxopyrrolidin-1-yl]butyl]nonanethioamide is sourced from PubChem (CID 146228589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).