7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide

C13H26N2O6 — CID 22812629

IUPAC7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide
SMILESNCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H26N2O6/c14-6-4-2-1-3-5-9(17)15-13-12(20)11(19)10(18)8(7-16)21-13/h8,10-13,16,18-20H,1-7,14H2,(H,15,17)/t8-,10-,11+,12+,13-/m1/s1
InChIKeyCIRZPBJQRGALMW-RFSPMECJSA-N
MW306.36 g/mol
LogP-2.19
Rot. Bonds8

About 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide

7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide (PubChem CID 22812629) has the molecular formula C13H26N2O6 and a molecular weight of 306.36 g/mol. Its IUPAC name is 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide
PubChem CID22812629
Molecular FormulaC13H26N2O6
Molecular Weight306.36 g/mol
Exact Mass306.18
IUPAC Name7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide
SMILESNCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H26N2O6/c14-6-4-2-1-3-5-9(17)15-13-12(20)11(19)10(18)8(7-16)21-13/h8,10-13,16,18-20H,1-7,14H2,(H,15,17)/t8-,10-,11+,12+,13-/m1/s1
InChIKeyCIRZPBJQRGALMW-RFSPMECJSA-N
XLogP-2.19
TPSA145.27 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.36
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide?
The IUPAC name of 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide (CID 22812629) is 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide.
What is the SMILES notation for 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide?
The canonical SMILES for 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide is NCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide?
The InChIKey is CIRZPBJQRGALMW-RFSPMECJSA-N. The full InChI is InChI=1S/C13H26N2O6/c14-6-4-2-1-3-5-9(17)15-13-12(20)11(19)10(18)8(7-16)21-13/h8,10-13,16,18-20H,1-7,14H2,(H,15,17)/t8-,10-,11+,12+,13-/m1/s1.
What are the key properties of 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide?
7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide has a molecular weight of 306.36 g/mol, XLogP of -2.19, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]heptanamide is sourced from PubChem (CID 22812629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).