2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C26H26N2O6S — CID 6701707

IUPAC2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C26H26N2O6S/c1-16(30)28-20-5-2-4-19(12-20)26-33-21(15-35-24-22(25(31)32)6-3-11-27-24)13-23(34-26)18-9-7-17(14-29)8-10-18/h2-12,21,23,26,29H,13-15H2,1H3,(H,28,30)(H,31,32)/t21-,23+,26+/m1/s1
InChIKeySWIPKOJDAUTUMQ-JJTGBXKASA-N
MW494.57 g/mol
LogP4.57
Rot. Bonds8

About 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701707) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID6701707
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C26H26N2O6S/c1-16(30)28-20-5-2-4-19(12-20)26-33-21(15-35-24-22(25(31)32)6-3-11-27-24)13-23(34-26)18-9-7-17(14-29)8-10-18/h2-12,21,23,26,29H,13-15H2,1H3,(H,28,30)(H,31,32)/t21-,23+,26+/m1/s1
InChIKeySWIPKOJDAUTUMQ-JJTGBXKASA-N
XLogP4.57
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2S,4S,6R)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696213
2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 5009363
2-[[(2R,4R,6S)-2-[3-(5-carboxypentanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6674345
2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6679978
2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701704
2-[[(2R,4R,6S)-2-[3-[[5-(hydroxyamino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6674343
2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4239785
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
CID 6699510
2-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4086064
2-[[2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4086227
2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701705
2-[[(2R,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701718

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701707) is 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is SWIPKOJDAUTUMQ-JJTGBXKASA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-16(30)28-20-5-2-4-19(12-20)26-33-21(15-35-24-22(25(31)32)6-3-11-27-24)13-23(34-26)18-9-7-17(14-29)8-10-18/h2-12,21,23,26,29H,13-15H2,1H3,(H,28,30)(H,31,32)/t21-,23+,26+/m1/s1.
What are the key properties of 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 494.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).