N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide

C21H31N3O5 — CID 54644157

IUPACN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
SMILESO=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1
InChIInChI=1S/C21H31N3O5/c25-14-19-18(24-21(27)16-6-11-28-12-7-16)2-1-17(29-19)5-10-23-20(26)13-15-3-8-22-9-4-15/h3-4,8-9,16-19,25H,1-2,5-7,10-14H2,(H,23,26)(H,24,27)/t17-,18-,19+/m0/s1
InChIKeyZJCOWQMANCQCMD-GBESFXJTSA-N
MW405.50 g/mol
LogP0.58
Rot. Bonds8

About N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide (PubChem CID 54644157) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
PubChem CID54644157
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
SMILESO=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1
InChIInChI=1S/C21H31N3O5/c25-14-19-18(24-21(27)16-6-11-28-12-7-16)2-1-17(29-19)5-10-23-20(26)13-15-3-8-22-9-4-15/h3-4,8-9,16-19,25H,1-2,5-7,10-14H2,(H,23,26)(H,24,27)/t17-,18-,19+/m0/s1
InChIKeyZJCOWQMANCQCMD-GBESFXJTSA-N
XLogP0.58
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54644159
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54644853
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54645194
N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
CID 54638581
N-[(2R,3R,6R)-6-[2-(cyclopentanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54645634
N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54643277
N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54640040
N-[2-[(2S,5R,6R)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54640041
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645066
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645063
N-[2-[(2S,5S,6S)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54640588
N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54644635

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide (CID 54644157) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide is O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide?
The InChIKey is ZJCOWQMANCQCMD-GBESFXJTSA-N. The full InChI is InChI=1S/C21H31N3O5/c25-14-19-18(24-21(27)16-6-11-28-12-7-16)2-1-17(29-19)5-10-23-20(26)13-15-3-8-22-9-4-15/h3-4,8-9,16-19,25H,1-2,5-7,10-14H2,(H,23,26)(H,24,27)/t17-,18-,19+/m0/s1.
What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide?
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 54644157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).