N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

C19H33N2O4PS — CID 126556143

IUPACN-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
SMILES[2H]C(=O)CCSC1CC(=O)N(CCCCCC(=O)NCCPC(C)(C)C)C1=O
InChIInChI=1S/C19H33N2O4PS/c1-19(2,3)26-12-9-20-16(23)8-5-4-6-10-21-17(24)14-15(18(21)25)27-13-7-11-22/h11,15,26H,4-10,12-14H2,1-3H3,(H,20,23)/i11D
InChIKeyCRIUVBAQSVMHFY-WORMITQPSA-N
MW417.53 g/mol
LogP2.59
Rot. Bonds13

About N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (PubChem CID 126556143) has the molecular formula C19H33N2O4PS and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.

Molecular Properties

Compound NameN-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
PubChem CID126556143
Molecular FormulaC19H33N2O4PS
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC NameN-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
SMILES[2H]C(=O)CCSC1CC(=O)N(CCCCCC(=O)NCCPC(C)(C)C)C1=O
InChIInChI=1S/C19H33N2O4PS/c1-19(2,3)26-12-9-20-16(23)8-5-4-6-10-21-17(24)14-15(18(21)25)27-13-7-11-22/h11,15,26H,4-10,12-14H2,1-3H3,(H,20,23)/i11D
InChIKeyCRIUVBAQSVMHFY-WORMITQPSA-N
XLogP2.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
N,N'-dihexylheptanediamide;heptane;1-hexoxyhexane;[6-(hexylamino)-6-oxohexyl] N-hexylcarbamate;N-hexylheptanamide;N-hexylhexan-1-amine;hexyl N-hexylcarbamate;N-hexyl-6-(3-hexylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;N-hexyl-7-oxotridecanamide;3-hexylsulfanyl-1-(6-oxododecyl)pyrrolidine-2,5-dione;6-oxododecyl N-hexylcarbamate;tridecan-7-one
CID 167677672
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
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
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
CID 118360441
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 155716788
N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide
CID 142439607

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The IUPAC name of N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (CID 126556143) is N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.
What is the SMILES notation for N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The canonical SMILES for N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is [2H]C(=O)CCSC1CC(=O)N(CCCCCC(=O)NCCPC(C)(C)C)C1=O.
What is the InChIKey of N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
The InChIKey is CRIUVBAQSVMHFY-WORMITQPSA-N. The full InChI is InChI=1S/C19H33N2O4PS/c1-19(2,3)26-12-9-20-16(23)8-5-4-6-10-21-17(24)14-15(18(21)25)27-13-7-11-22/h11,15,26H,4-10,12-14H2,1-3H3,(H,20,23)/i11D.
What are the key properties of N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide has a molecular weight of 417.53 g/mol, XLogP of 2.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 126556143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).