2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C35H31N3O6S — CID 6684634

IUPAC2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@H]1[C@@H](CSc2ccccc2C(=O)O)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H31N3O6S/c1-21-30(20-45-31-12-5-2-9-26(31)34(41)42)43-35(44-32(21)23-15-13-22(19-39)14-16-23)24-7-6-8-25(17-24)37-33(40)29-18-36-27-10-3-4-11-28(27)38-29/h2-18,21,30,32,35,39H,19-20H2,1H3,(H,37,40)(H,41,42)/t21-,30+,32+,35+/m0/s1
InChIKeyDZGKNZVCERGPRN-FGCWKOFJSA-N
MW621.72 g/mol
LogP6.66
Rot. Bonds9

About 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684634) has the molecular formula C35H31N3O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6684634
Molecular FormulaC35H31N3O6S
Molecular Weight621.72 g/mol
Exact Mass621.19
IUPAC Name2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@H]1[C@@H](CSc2ccccc2C(=O)O)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H31N3O6S/c1-21-30(20-45-31-12-5-2-9-26(31)34(41)42)43-35(44-32(21)23-15-13-22(19-39)14-16-23)24-7-6-8-25(17-24)37-33(40)29-18-36-27-10-3-4-11-28(27)38-29/h2-18,21,30,32,35,39H,19-20H2,1H3,(H,37,40)(H,41,42)/t21-,30+,32+,35+/m0/s1
InChIKeyDZGKNZVCERGPRN-FGCWKOFJSA-N
XLogP6.66
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

2-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705708
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4142874
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4225727
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6682452
N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4052939
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
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4164486
N-[3-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6684289
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 3274574
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4080871
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6705422
2-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690388

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684634) is 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@H]1[C@@H](CSc2ccccc2C(=O)O)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is DZGKNZVCERGPRN-FGCWKOFJSA-N. The full InChI is InChI=1S/C35H31N3O6S/c1-21-30(20-45-31-12-5-2-9-26(31)34(41)42)43-35(44-32(21)23-15-13-22(19-39)14-16-23)24-7-6-8-25(17-24)37-33(40)29-18-36-27-10-3-4-11-28(27)38-29/h2-18,21,30,32,35,39H,19-20H2,1H3,(H,37,40)(H,41,42)/t21-,30+,32+,35+/m0/s1.
What are the key properties of 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 621.72 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).