N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C16H33N3O7 — CID 163450369

IUPACN-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCCCCC(O)NCCCN)OC(CO)C(O)C1O
InChIInChI=1S/C16H33N3O7/c1-10(21)19-13-15(24)14(23)11(9-20)26-16(13)25-8-3-2-5-12(22)18-7-4-6-17/h11-16,18,20,22-24H,2-9,17H2,1H3,(H,19,21)
InChIKeyBGBQJHJICJKIAJ-UHFFFAOYSA-N
MW379.45 g/mol
LogP-2.63
Rot. Bonds12

About N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 163450369) has the molecular formula C16H33N3O7 and a molecular weight of 379.45 g/mol. Its IUPAC name is N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID163450369
Molecular FormulaC16H33N3O7
Molecular Weight379.45 g/mol
Exact Mass379.23
IUPAC NameN-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCCCCC(O)NCCCN)OC(CO)C(O)C1O
InChIInChI=1S/C16H33N3O7/c1-10(21)19-13-15(24)14(23)11(9-20)26-16(13)25-8-3-2-5-12(22)18-7-4-6-17/h11-16,18,20,22-24H,2-9,17H2,1H3,(H,19,21)
InChIKeyBGBQJHJICJKIAJ-UHFFFAOYSA-N
XLogP-2.63
TPSA166.53 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 5-2.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
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-[(3S,5R)-2-[(2R,5S)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 131995132
N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,4R,5S)-2-(3-aminopropoxy)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130289479
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 102010240

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 163450369) is N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(OCCCCC(O)NCCCN)OC(CO)C(O)C1O.
What is the InChIKey of N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is BGBQJHJICJKIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O7/c1-10(21)19-13-15(24)14(23)11(9-20)26-16(13)25-8-3-2-5-12(22)18-7-4-6-17/h11-16,18,20,22-24H,2-9,17H2,1H3,(H,19,21).
What are the key properties of N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 379.45 g/mol, XLogP of -2.63, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-aminopropylamino)-5-hydroxypentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 163450369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).