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

C20H28N2O4 — CID 54645037

IUPACN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C20H28N2O4/c1-13(14-5-3-2-4-6-14)21-19(24)11-16-9-10-17(18(12-23)26-16)22-20(25)15-7-8-15/h2-6,13,15-18,23H,7-12H2,1H3,(H,21,24)(H,22,25)/t13-,16+,17+,18-/m1/s1
InChIKeyQFJREAIJRYGLAF-XFKAJCMBSA-N
MW360.45 g/mol
LogP1.69
Rot. Bonds7

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

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide (PubChem CID 54645037) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
PubChem CID54645037
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)c1ccccc1
InChIInChI=1S/C20H28N2O4/c1-13(14-5-3-2-4-6-14)21-19(24)11-16-9-10-17(18(12-23)26-16)22-20(25)15-7-8-15/h2-6,13,15-18,23H,7-12H2,1H3,(H,21,24)(H,22,25)/t13-,16+,17+,18-/m1/s1
InChIKeyQFJREAIJRYGLAF-XFKAJCMBSA-N
XLogP1.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54645041
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54640553
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645079
2-[(2R,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54641109
2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54641111
2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54638483
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54641908
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-[(2S,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644733
N-[(2R,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
CID 54639164
N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648553
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648556

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide (CID 54645037) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide is C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)c1ccccc1.
What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
The InChIKey is QFJREAIJRYGLAF-XFKAJCMBSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(14-5-3-2-4-6-14)21-19(24)11-16-9-10-17(18(12-23)26-16)22-20(25)15-7-8-15/h2-6,13,15-18,23H,7-12H2,1H3,(H,21,24)(H,22,25)/t13-,16+,17+,18-/m1/s1.
What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide?
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide has a molecular weight of 360.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54645037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).