N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide

C14H27N3O6 — CID 54117915

IUPACN-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCCCCN
InChIInChI=1S/C14H27N3O6/c1-8(19)16-11-13(22)12(21)9(7-18)23-14(11)17-10(20)5-3-2-4-6-15/h9,11-14,18,21-22H,2-7,15H2,1H3,(H,16,19)(H,17,20)/t9-,11-,12-,13-,14-/m1/s1
InChIKeyNLQMXQHRYQBRAG-DKTYCGPESA-N
MW333.39 g/mol
LogP-2.43
Rot. Bonds8

About N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide

N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide (PubChem CID 54117915) has the molecular formula C14H27N3O6 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide
PubChem CID54117915
Molecular FormulaC14H27N3O6
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC NameN-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCCCCN
InChIInChI=1S/C14H27N3O6/c1-8(19)16-11-13(22)12(21)9(7-18)23-14(11)17-10(20)5-3-2-4-6-15/h9,11-14,18,21-22H,2-7,15H2,1H3,(H,16,19)(H,17,20)/t9-,11-,12-,13-,14-/m1/s1
InChIKeyNLQMXQHRYQBRAG-DKTYCGPESA-N
XLogP-2.43
TPSA154.14 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.39
LogP ≤ 5-2.43
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 N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide (CID 54117915) is N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCCCCN.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide?
The InChIKey is NLQMXQHRYQBRAG-DKTYCGPESA-N. The full InChI is InChI=1S/C14H27N3O6/c1-8(19)16-11-13(22)12(21)9(7-18)23-14(11)17-10(20)5-3-2-4-6-15/h9,11-14,18,21-22H,2-7,15H2,1H3,(H,16,19)(H,17,20)/t9-,11-,12-,13-,14-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide?
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide has a molecular weight of 333.39 g/mol, XLogP of -2.43, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-aminohexanamide is sourced from PubChem (CID 54117915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).