2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C16H32N2O11 — CID 59005226

IUPAC2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCNCCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C16H32N2O11/c1-17-3-2-4-18-15(27)12(25)11(24)14(7(21)5-19)29-16-13(26)10(23)9(22)8(6-20)28-16/h7-14,16-17,19-26H,2-6H2,1H3,(H,18,27)
InChIKeyREOHCGRQOGXNKD-UHFFFAOYSA-N
MW428.44 g/mol
LogP-6.03
Rot. Bonds12

About 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 59005226) has the molecular formula C16H32N2O11 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
PubChem CID59005226
Molecular FormulaC16H32N2O11
Molecular Weight428.44 g/mol
Exact Mass428.20
IUPAC Name2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCNCCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C16H32N2O11/c1-17-3-2-4-18-15(27)12(25)11(24)14(7(21)5-19)29-16-13(26)10(23)9(22)8(6-20)28-16/h7-14,16-17,19-26H,2-6H2,1H3,(H,18,27)
InChIKeyREOHCGRQOGXNKD-UHFFFAOYSA-N
XLogP-6.03
TPSA221.43 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.44
LogP ≤ 5-6.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The IUPAC name of 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 59005226) is 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.
What is the SMILES notation for 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The canonical SMILES for 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is CNCCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.
What is the InChIKey of 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The InChIKey is REOHCGRQOGXNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O11/c1-17-3-2-4-18-15(27)12(25)11(24)14(7(21)5-19)29-16-13(26)10(23)9(22)8(6-20)28-16/h7-14,16-17,19-26H,2-6H2,1H3,(H,18,27).
What are the key properties of 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 428.44 g/mol, XLogP of -6.03, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrahydroxy-N-[3-(methylamino)propyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 59005226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).