2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide

C18H33N3O5 — CID 54638382

IUPAC2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15+,16+/m0/s1
InChIKeyLJTZBZLXVQJQJX-ARFHVFGLSA-N
MW371.48 g/mol
LogP0.68
Rot. Bonds8

About 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54638382) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID54638382
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC Name2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15+,16+/m0/s1
InChIKeyLJTZBZLXVQJQJX-ARFHVFGLSA-N
XLogP0.68
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-ethylacetamide
CID 54641706
2-[(2S,5S,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide
CID 54645545
2-[(2R,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N,N-dimethylacetamide
CID 54645541
2-(cyclohexylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 47122602
2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648952
N-[(2S,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644733
2-(cyclopentylcarbamoylamino)-N-(2-methoxyethyl)acetamide
CID 38170461
N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide
CID 54639387
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639751
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639755
N-[(2S,3S,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644741
N-[(2R,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54641199

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide (CID 54638382) is 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1.
What is the InChIKey of 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LJTZBZLXVQJQJX-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15+,16+/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 371.48 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6S)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54638382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).