2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C35H34N2O8S — CID 6681292

IUPAC2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc(C2O[C@H](CSc3ncccc3C(=O)O)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C35H34N2O8S/c1-21(43-22(2)39)32(40)37-27-11-6-10-26(18-27)35-44-29(20-46-33-28(34(41)42)12-7-17-36-33)30(24-8-4-3-5-9-24)31(45-35)25-15-13-23(19-38)14-16-25/h3-18,21,29-31,35,38H,19-20H2,1-2H3,(H,37,40)(H,41,42)/t21-,29+,30+,31-,35?/m0/s1
InChIKeyQGVWRDLRPMZQSW-DASCXZMVSA-N
MW642.73 g/mol
LogP5.89
Rot. Bonds11

About 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6681292) has the molecular formula C35H34N2O8S and a molecular weight of 642.73 g/mol. Its IUPAC name is 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID6681292
Molecular FormulaC35H34N2O8S
Molecular Weight642.73 g/mol
Exact Mass642.20
IUPAC Name2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc(C2O[C@H](CSc3ncccc3C(=O)O)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C35H34N2O8S/c1-21(43-22(2)39)32(40)37-27-11-6-10-26(18-27)35-44-29(20-46-33-28(34(41)42)12-7-17-36-33)30(24-8-4-3-5-9-24)31(45-35)25-15-13-23(19-38)14-16-25/h3-18,21,29-31,35,38H,19-20H2,1-2H3,(H,37,40)(H,41,42)/t21-,29+,30+,31-,35?/m0/s1
InChIKeyQGVWRDLRPMZQSW-DASCXZMVSA-N
XLogP5.89
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4125655
[(2S)-1-[3-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681116
[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6688189
[(2S)-1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681171
2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6690602
2-[[(2S,4S,5R,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6684871
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6682790
2-[[(2S,4S,6R)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696213
2-[[(2R,4R,6S)-2-(3-acetamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701707
2-[[(2S,4S,5R,6R)-2-[4-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6704603
2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680963
2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680639

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6681292) is 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CC(=O)O[C@@H](C)C(=O)Nc1cccc(C2O[C@H](CSc3ncccc3C(=O)O)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is QGVWRDLRPMZQSW-DASCXZMVSA-N. The full InChI is InChI=1S/C35H34N2O8S/c1-21(43-22(2)39)32(40)37-27-11-6-10-26(18-27)35-44-29(20-46-33-28(34(41)42)12-7-17-36-33)30(24-8-4-3-5-9-24)31(45-35)25-15-13-23(19-38)14-16-25/h3-18,21,29-31,35,38H,19-20H2,1-2H3,(H,37,40)(H,41,42)/t21-,29+,30+,31-,35?/m0/s1.
What are the key properties of 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 642.73 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6681292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).