[[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium

C26H50FN4O9+ — CID 123857134

IUPAC[[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium
SMILESCO[N+](C)(C)NC(=O)C(C)(C)CC(C)(C)C(=O)NCCCCCCOC1OC(CO)C(O)C(O)C1NC(=O)CF
InChIInChI=1S/C26H49FN4O9/c1-25(2,16-26(3,4)24(37)30-31(5,6)38-7)23(36)28-12-10-8-9-11-13-39-22-19(29-18(33)14-27)21(35)20(34)17(15-32)40-22/h17,19-22,32,34-35H,8-16H2,1-7H3,(H2-,28,29,30,33,36,37)/p+1
InChIKeyPXMGSDZYKBUBSY-UHFFFAOYSA-O
MW581.70 g/mol
LogP-0.32
Rot. Bonds17

About [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium

[[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium (PubChem CID 123857134) has the molecular formula C26H50FN4O9+ and a molecular weight of 581.70 g/mol. Its IUPAC name is [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium.

Molecular Properties

Compound Name[[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium
PubChem CID123857134
Molecular FormulaC26H50FN4O9+
Molecular Weight581.70 g/mol
Exact Mass581.36
IUPAC Name[[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium
SMILESCO[N+](C)(C)NC(=O)C(C)(C)CC(C)(C)C(=O)NCCCCCCOC1OC(CO)C(O)C(O)C1NC(=O)CF
InChIInChI=1S/C26H49FN4O9/c1-25(2,16-26(3,4)24(37)30-31(5,6)38-7)23(36)28-12-10-8-9-11-13-39-22-19(29-18(33)14-27)21(35)20(34)17(15-32)40-22/h17,19-22,32,34-35H,8-16H2,1-7H3,(H2-,28,29,30,33,36,37)/p+1
InChIKeyPXMGSDZYKBUBSY-UHFFFAOYSA-O
XLogP-0.32
TPSA175.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium with MolForge

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Related Compounds

N-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 101205167
N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide
CID 164838795
N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide
CID 123289812
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-[2-(2-aminoethoxy)ethoxy]propanamide
CID 146589143
N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide
CID 122419030
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
CID 177289168
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080

Frequently Asked Questions

What is the IUPAC name of [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium?
The IUPAC name of [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium (CID 123857134) is [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium.
What is the SMILES notation for [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium?
The canonical SMILES for [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium is CO[N+](C)(C)NC(=O)C(C)(C)CC(C)(C)C(=O)NCCCCCCOC1OC(CO)C(O)C(O)C1NC(=O)CF.
What is the InChIKey of [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium?
The InChIKey is PXMGSDZYKBUBSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H49FN4O9/c1-25(2,16-26(3,4)24(37)30-31(5,6)38-7)23(36)28-12-10-8-9-11-13-39-22-19(29-18(33)14-27)21(35)20(34)17(15-32)40-22/h17,19-22,32,34-35H,8-16H2,1-7H3,(H2-,28,29,30,33,36,37)/p+1.
What are the key properties of [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium?
[[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium has a molecular weight of 581.70 g/mol, XLogP of -0.32, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[6-[3-[(2-fluoroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]-methoxy-dimethylazanium is sourced from PubChem (CID 123857134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).