N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide

C22H27N3O4 — CID 54638892

IUPACN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1
InChIInChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20-/m0/s1
InChIKeyYSDDRAAKFDNITG-LDTOTXGLSA-N
MW397.48 g/mol
LogP1.99
Rot. Bonds7

About N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide (PubChem CID 54638892) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide
PubChem CID54638892
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1
InChIInChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20-/m0/s1
InChIKeyYSDDRAAKFDNITG-LDTOTXGLSA-N
XLogP1.99
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide (CID 54638892) is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide is C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)c1ccccc1.
What is the InChIKey of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is YSDDRAAKFDNITG-LDTOTXGLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20-/m0/s1.
What are the key properties of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide?
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54638892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).