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

C23H29N3O4 — CID 53382655

IUPAC2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1
InChIInChI=1S/C23H29N3O4/c27-16-21-20(26-23(29)14-18-8-4-5-12-24-18)10-9-19(30-21)15-22(28)25-13-11-17-6-2-1-3-7-17/h1-8,12,19-21,27H,9-11,13-16H2,(H,25,28)(H,26,29)/t19-,20-,21+/m0/s1
InChIKeyNBKAKVYXIRDYHA-PCCBWWKXSA-N
MW411.50 g/mol
LogP1.40
Rot. Bonds9

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

2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide (PubChem CID 53382655) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide
PubChem CID53382655
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1
InChIInChI=1S/C23H29N3O4/c27-16-21-20(26-23(29)14-18-8-4-5-12-24-18)10-9-19(30-21)15-22(28)25-13-11-17-6-2-1-3-7-17/h1-8,12,19-21,27H,9-11,13-16H2,(H,25,28)(H,26,29)/t19-,20-,21+/m0/s1
InChIKeyNBKAKVYXIRDYHA-PCCBWWKXSA-N
XLogP1.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide (CID 53382655) is 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide is O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1.
What is the InChIKey of 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is NBKAKVYXIRDYHA-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H29N3O4/c27-16-21-20(26-23(29)14-18-8-4-5-12-24-18)10-9-19(30-21)15-22(28)25-13-11-17-6-2-1-3-7-17/h1-8,12,19-21,27H,9-11,13-16H2,(H,25,28)(H,26,29)/t19-,20-,21+/m0/s1.
What are the key properties of 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide?
2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 411.50 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 53382655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).