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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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).