2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide

C27H29N3O4 — CID 54639142

IUPAC2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24+,25-/m0/s1
InChIKeyJZSLTRUJUOZFGD-GVAUOCQISA-N
MW459.55 g/mol
LogP3.34
Rot. Bonds8

About 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide

2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 54639142) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
PubChem CID54639142
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24+,25-/m0/s1
InChIKeyJZSLTRUJUOZFGD-GVAUOCQISA-N
XLogP3.34
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54639138
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54641908
N-[3-(dimethylamino)propyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]acetamide
CID 54640055
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54640759
N-cyclopropyl-2-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]acetamide
CID 131905029
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54639295
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide
CID 54643560
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
CID 54644592
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54642650
2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54638994

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide (CID 54639142) is 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
The InChIKey is JZSLTRUJUOZFGD-GVAUOCQISA-N. The full InChI is InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24+,25-/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide?
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 459.55 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 54639142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).