N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide

C12H26N2O8 — CID 88861881

IUPACN-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
SMILESNCCCCNC(=O)C(O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H26N2O8/c13-3-1-2-4-14-12(22)11(21)10(20)9(19)8(18)7(17)6(16)5-15/h6-11,15-21H,1-5,13H2,(H,14,22)
InChIKeyMAMDJHUFTGCGBM-UHFFFAOYSA-N
MW326.35 g/mol
LogP-5.00
Rot. Bonds11

About N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide

N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide (PubChem CID 88861881) has the molecular formula C12H26N2O8 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
PubChem CID88861881
Molecular FormulaC12H26N2O8
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC NameN-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
SMILESNCCCCNC(=O)C(O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H26N2O8/c13-3-1-2-4-14-12(22)11(21)10(20)9(19)8(18)7(17)6(16)5-15/h6-11,15-21H,1-5,13H2,(H,14,22)
InChIKeyMAMDJHUFTGCGBM-UHFFFAOYSA-N
XLogP-5.00
TPSA196.73 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 5-5.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 10564681
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 158005955
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid
CID 82017482
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide?
The IUPAC name of N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide (CID 88861881) is N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide.
What is the SMILES notation for N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide?
The canonical SMILES for N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide is NCCCCNC(=O)C(O)C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide?
The InChIKey is MAMDJHUFTGCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O8/c13-3-1-2-4-14-12(22)11(21)10(20)9(19)8(18)7(17)6(16)5-15/h6-11,15-21H,1-5,13H2,(H,14,22).
What are the key properties of N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide?
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide has a molecular weight of 326.35 g/mol, XLogP of -5.00, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide is sourced from PubChem (CID 88861881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).