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

C26H30N2O5 — CID 54639216

IUPACN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
SMILESO=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23-,24+/m1/s1
InChIKeyYALXHXGZPIMCNA-SMIHKQSGSA-N
MW450.54 g/mol
LogP2.91
Rot. Bonds7

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

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide (PubChem CID 54639216) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
PubChem CID54639216
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
SMILESO=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23-,24+/m1/s1
InChIKeyYALXHXGZPIMCNA-SMIHKQSGSA-N
XLogP2.91
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54641908
N-[(2S,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
CID 54640925
2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644550
2-[(2R,3S,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644547
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
N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54639285
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 53382658
N-[(2R,3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54645502
N-[(2R,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54641494
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54640894
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640164
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide (CID 54639216) is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide is O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide?
The InChIKey is YALXHXGZPIMCNA-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23-,24+/m1/s1.
What are the key properties of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide?
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 54639216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).