2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

C22H28N4O4 — CID 54638996

IUPAC2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20-/m0/s1
InChIKeyGUCCOCGWZUYAMY-ZCNNSNEGSA-N
MW412.49 g/mol
LogP0.79
Rot. Bonds9

About 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 54638996) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID54638996
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20-/m0/s1
InChIKeyGUCCOCGWZUYAMY-ZCNNSNEGSA-N
XLogP0.79
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54638991
2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54638994
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide
CID 54641546
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54640453
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54642650
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643160
2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643163
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645333
N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645326
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645330
3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
CID 54640857
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645066

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 54638996) is 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1.
What is the InChIKey of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is GUCCOCGWZUYAMY-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20-/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 54638996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).