4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide

C15H30N3O14P — CID 20762864

IUPAC4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide
SMILESCNCCCCCC(=O)NCCNC(=O)C1CC(O)C(COOOOOOOOOOP)O1
InChIInChI=1S/C15H30N3O14P/c1-16-6-4-2-3-5-14(20)17-7-8-18-15(21)12-9-11(19)13(23-12)10-22-24-25-26-27-28-29-30-31-32-33/h11-13,16,19H,2-10,33H2,1H3,(H,17,20)(H,18,21)
InChIKeyPGGZMQGJTONCGH-UHFFFAOYSA-N
MW507.39 g/mol
LogP-1.29
Rot. Bonds21

About 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide

4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide (PubChem CID 20762864) has the molecular formula C15H30N3O14P and a molecular weight of 507.39 g/mol. Its IUPAC name is 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide
PubChem CID20762864
Molecular FormulaC15H30N3O14P
Molecular Weight507.39 g/mol
Exact Mass507.15
IUPAC Name4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide
SMILESCNCCCCCC(=O)NCCNC(=O)C1CC(O)C(COOOOOOOOOOP)O1
InChIInChI=1S/C15H30N3O14P/c1-16-6-4-2-3-5-14(20)17-7-8-18-15(21)12-9-11(19)13(23-12)10-22-24-25-26-27-28-29-30-31-32-33/h11-13,16,19H,2-10,33H2,1H3,(H,17,20)(H,18,21)
InChIKeyPGGZMQGJTONCGH-UHFFFAOYSA-N
XLogP-1.29
TPSA191.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 40781643
[(3R,4R,5R)-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 54180745
4-hydroxy-5-(methoxymethyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide
CID 20762863
[3-Hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy-[oxido(oxidoperoxy)phosphoryl]phosphanidylphosphinate
CID 58978843
5-ethyl-4-hydroxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide
CID 58978847
4-hydroxy-5-(hydroxymethyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]oxolane-2-carboxamide
CID 89242079
4-hydroxy-5-(hydroxymethyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide
CID 89328487
[Hydroxy-[[3-hydroxy-5-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]oxolan-2-yl]methoxyperoxy]phosphoryl]-[hydroxy(trioxidanyl)phosphoryl]phosphanide
CID 58978844
[(2R,3S,4R)-5-[(2-amino-2-oxoethyl)carbamoyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54286494
4-hydroxy-5-(methoxymethyl)-N-[2-[6-(methylamino)hexanoylamino]ethyl]oxolane-2-carboxamide
CID 58667835
N-(2-aminoethyl)-5-ethyl-4-hydroxyoxolane-2-carboxamide
CID 58978831
4-hydroxy-5-(methoxymethyl)-N-[2-(methylamino)ethyl]oxolane-2-carboxamide
CID 58978836

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide?
The IUPAC name of 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide (CID 20762864) is 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide?
The canonical SMILES for 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide is CNCCCCCC(=O)NCCNC(=O)C1CC(O)C(COOOOOOOOOOP)O1.
What is the InChIKey of 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide?
The InChIKey is PGGZMQGJTONCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N3O14P/c1-16-6-4-2-3-5-14(20)17-7-8-18-15(21)12-9-11(19)13(23-12)10-22-24-25-26-27-28-29-30-31-32-33/h11-13,16,19H,2-10,33H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide?
4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide has a molecular weight of 507.39 g/mol, XLogP of -1.29, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[2-[6-(methylamino)hexanoylamino]ethyl]-5-(phosphanylperoxyperoxyperoxyperoxyperoxymethyl)oxolane-2-carboxamide is sourced from PubChem (CID 20762864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).