2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide

C21H26N4O4 — CID 54642650

IUPAC2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1ccccn1
InChIInChI=1S/C21H26N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-8,11,17-19,26H,9-10,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1
InChIKeyODIBMLXUTLJRNQ-OTWHNJEPSA-N
MW398.46 g/mol
LogP1.82
Rot. Bonds7

About 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 54642650) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID54642650
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1ccccn1
InChIInChI=1S/C21H26N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-8,11,17-19,26H,9-10,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1
InChIKeyODIBMLXUTLJRNQ-OTWHNJEPSA-N
XLogP1.82
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54641804
2-[(2R,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54639244
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 54639627
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54638528
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54642292
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54638996
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
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54646799

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 54642650) is 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1ccccn1.
What is the InChIKey of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is ODIBMLXUTLJRNQ-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-8,11,17-19,26H,9-10,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 54642650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).