3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide

C14H24N3O6PS — CID 91084358

IUPAC3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide
SMILESCOCCOCCNC(=O)CCn1c(O)cc(SCC(=O)NP)c1O
InChIInChI=1S/C14H24N3O6PS/c1-22-6-7-23-5-3-15-11(18)2-4-17-13(20)8-10(14(17)21)25-9-12(19)16-24/h8,20-21H,2-7,9,24H2,1H3,(H,15,18)(H,16,19)
InChIKeyIFHMPDJEVQXYTO-UHFFFAOYSA-N
MW393.40 g/mol
LogP0.07
Rot. Bonds12

About 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide

3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide (PubChem CID 91084358) has the molecular formula C14H24N3O6PS and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide
PubChem CID91084358
Molecular FormulaC14H24N3O6PS
Molecular Weight393.40 g/mol
Exact Mass393.11
IUPAC Name3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide
SMILESCOCCOCCNC(=O)CCn1c(O)cc(SCC(=O)NP)c1O
InChIInChI=1S/C14H24N3O6PS/c1-22-6-7-23-5-3-15-11(18)2-4-17-13(20)8-10(14(17)21)25-9-12(19)16-24/h8,20-21H,2-7,9,24H2,1H3,(H,15,18)(H,16,19)
InChIKeyIFHMPDJEVQXYTO-UHFFFAOYSA-N
XLogP0.07
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide?
The IUPAC name of 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide (CID 91084358) is 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide.
What is the SMILES notation for 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide?
The canonical SMILES for 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide is COCCOCCNC(=O)CCn1c(O)cc(SCC(=O)NP)c1O.
What is the InChIKey of 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide?
The InChIKey is IFHMPDJEVQXYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N3O6PS/c1-22-6-7-23-5-3-15-11(18)2-4-17-13(20)8-10(14(17)21)25-9-12(19)16-24/h8,20-21H,2-7,9,24H2,1H3,(H,15,18)(H,16,19).
What are the key properties of 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide?
3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide has a molecular weight of 393.40 g/mol, XLogP of 0.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide is sourced from PubChem (CID 91084358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).