N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

C27H26N2O4 — CID 54644518

IUPACN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-16,23-25,30H,17-18H2,(H,28,31)(H,29,32)/t23-,24+,25-/m1/s1
InChIKeyGTALSDQXGGEWEF-DSNGMDLFSA-N
MW442.52 g/mol
LogP3.80
Rot. Bonds7

About N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (PubChem CID 54644518) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
PubChem CID54644518
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-16,23-25,30H,17-18H2,(H,28,31)(H,29,32)/t23-,24+,25-/m1/s1
InChIKeyGTALSDQXGGEWEF-DSNGMDLFSA-N
XLogP3.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (CID 54644518) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.
What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The InChIKey is GTALSDQXGGEWEF-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-16,23-25,30H,17-18H2,(H,28,31)(H,29,32)/t23-,24+,25-/m1/s1.
What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.80, 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-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is sourced from PubChem (CID 54644518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).