2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide

C9H15NO6 — CID 58210245

IUPAC2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide
SMILESC#CCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C9H15NO6/c1-2-3-10-9(16)8(15)7(14)6(13)5(12)4-11/h1,5-8,11-15H,3-4H2,(H,10,16)
InChIKeyIYRKSXOEDNAYKQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP-3.83
Rot. Bonds6

About 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide

2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide (PubChem CID 58210245) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide
PubChem CID58210245
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide
SMILESC#CCNC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C9H15NO6/c1-2-3-10-9(16)8(15)7(14)6(13)5(12)4-11/h1,5-8,11-15H,3-4H2,(H,10,16)
InChIKeyIYRKSXOEDNAYKQ-UHFFFAOYSA-N
XLogP-3.83
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.22
LogP ≤ 5-3.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369
(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
ethane;N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 144926346
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
CID 58472211
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2R,3R,4R)-N-ethyl-2,3,4,5-tetrahydroxypentanamide
CID 91224788
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide?
The IUPAC name of 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide (CID 58210245) is 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide.
What is the SMILES notation for 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide?
The canonical SMILES for 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide is C#CCNC(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide?
The InChIKey is IYRKSXOEDNAYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6/c1-2-3-10-9(16)8(15)7(14)6(13)5(12)4-11/h1,5-8,11-15H,3-4H2,(H,10,16).
What are the key properties of 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide?
2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide has a molecular weight of 233.22 g/mol, XLogP of -3.83, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxy-N-prop-2-ynylhexanamide is sourced from PubChem (CID 58210245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).