6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite

C13H23N2O6PS2 — CID 166462592

IUPAC6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite
SMILESO=C(CCN1C(=O)CC(S)C1=O)NCCCCCCOP(O)OS
InChIInChI=1S/C13H23N2O6PS2/c16-11(5-7-15-12(17)9-10(23)13(15)18)14-6-3-1-2-4-8-20-22(19)21-24/h10,19,23-24H,1-9H2,(H,14,16)
InChIKeyHCBHRVGNFIAFNE-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.21
Rot. Bonds12

About 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite

6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite (PubChem CID 166462592) has the molecular formula C13H23N2O6PS2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite.

Molecular Properties

Compound Name6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite
PubChem CID166462592
Molecular FormulaC13H23N2O6PS2
Molecular Weight398.44 g/mol
Exact Mass398.07
IUPAC Name6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite
SMILESO=C(CCN1C(=O)CC(S)C1=O)NCCCCCCOP(O)OS
InChIInChI=1S/C13H23N2O6PS2/c16-11(5-7-15-12(17)9-10(23)13(15)18)14-6-3-1-2-4-8-20-22(19)21-24/h10,19,23-24H,1-9H2,(H,14,16)
InChIKeyHCBHRVGNFIAFNE-UHFFFAOYSA-N
XLogP1.21
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 88983253
N-(4-methoxybutyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59331203
N-(5-acetamidopentyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58519834
N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-4-ethoxy-4-methylpentanamide
CID 137465708
CID 145098105
CID 145098105
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-N-[9-(1-ethoxyethoxy)-6-oxononyl]propanamide
CID 164986885
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
CID 59567289
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
4-amino-N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-6-methyl-5-oxooctanamide
CID 89353330
N-(2-hydroxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 90191256

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite?
The IUPAC name of 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite (CID 166462592) is 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite.
What is the SMILES notation for 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite?
The canonical SMILES for 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite is O=C(CCN1C(=O)CC(S)C1=O)NCCCCCCOP(O)OS.
What is the InChIKey of 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite?
The InChIKey is HCBHRVGNFIAFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2O6PS2/c16-11(5-7-15-12(17)9-10(23)13(15)18)14-6-3-1-2-4-8-20-22(19)21-24/h10,19,23-24H,1-9H2,(H,14,16).
What are the key properties of 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite?
6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite has a molecular weight of 398.44 g/mol, XLogP of 1.21, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]hexyl sulfanyl hydrogen phosphite is sourced from PubChem (CID 166462592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).