[2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane

C23H47F2N4O8+ — CID 144923465

IUPAC[2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane
SMILESCC.CC.CC([NH2+]C(=O)C(N)CCCCNCC(F)(F)C1CC(O)C(O)C(CO)O1)C(=O)NCC(=O)O
InChIInChI=1S/C19H34F2N4O8.2C2H6/c1-10(17(31)24-7-15(28)29)25-18(32)11(22)4-2-3-5-23-9-19(20,21)14-6-12(27)16(30)13(8-26)33-14;2*1-2/h10-14,16,23,26-27,30H,2-9,22H2,1H3,(H,24,31)(H,25,32)(H,28,29);2*1-2H3/p+1
InChIKeyJRZZLZRDQZAEGO-UHFFFAOYSA-O
MW545.65 g/mol
LogP-1.69
Rot. Bonds14

About [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane

[2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane (PubChem CID 144923465) has the molecular formula C23H47F2N4O8+ and a molecular weight of 545.65 g/mol. Its IUPAC name is [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane.

Molecular Properties

Compound Name[2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane
PubChem CID144923465
Molecular FormulaC23H47F2N4O8+
Molecular Weight545.65 g/mol
Exact Mass545.34
IUPAC Name[2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane
SMILESCC.CC.CC([NH2+]C(=O)C(N)CCCCNCC(F)(F)C1CC(O)C(O)C(CO)O1)C(=O)NCC(=O)O
InChIInChI=1S/C19H34F2N4O8.2C2H6/c1-10(17(31)24-7-15(28)29)25-18(32)11(22)4-2-3-5-23-9-19(20,21)14-6-12(27)16(30)13(8-26)33-14;2*1-2/h10-14,16,23,26-27,30H,2-9,22H2,1H3,(H,24,31)(H,25,32)(H,28,29);2*1-2H3/p+1
InChIKeyJRZZLZRDQZAEGO-UHFFFAOYSA-O
XLogP-1.69
TPSA208.05 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 5-1.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane?
The IUPAC name of [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane (CID 144923465) is [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane.
What is the SMILES notation for [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane?
The canonical SMILES for [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane is CC.CC.CC([NH2+]C(=O)C(N)CCCCNCC(F)(F)C1CC(O)C(O)C(CO)O1)C(=O)NCC(=O)O.
What is the InChIKey of [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane?
The InChIKey is JRZZLZRDQZAEGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H34F2N4O8.2C2H6/c1-10(17(31)24-7-15(28)29)25-18(32)11(22)4-2-3-5-23-9-19(20,21)14-6-12(27)16(30)13(8-26)33-14;2*1-2/h10-14,16,23,26-27,30H,2-9,22H2,1H3,(H,24,31)(H,25,32)(H,28,29);2*1-2H3/p+1.
What are the key properties of [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane?
[2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane has a molecular weight of 545.65 g/mol, XLogP of -1.69, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-difluoroethyl]amino]hexanoyl]-[1-(carboxymethylamino)-1-oxopropan-2-yl]azanium;ethane is sourced from PubChem (CID 144923465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).