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

C41H35N3O6S — CID 6701661

IUPAC4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)c4cnc5ccccc5n4)cc3)O2)cc1
InChIInChI=1S/C41H35N3O6S/c45-24-26-9-11-28(12-10-26)38-21-32(25-51-33-19-17-29(18-20-33)40(47)48)49-41(50-38)30-15-13-27(14-16-30)34-6-2-1-5-31(34)22-43-39(46)37-23-42-35-7-3-4-8-36(35)44-37/h1-20,23,32,38,41,45H,21-22,24-25H2,(H,43,46)(H,47,48)/t32-,38+,41+/m1/s1
InChIKeyQIXNSFHFEHHETD-FVVBVWPMSA-N
MW697.81 g/mol
LogP7.76
Rot. Bonds11

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

4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701661) has the molecular formula C41H35N3O6S and a molecular weight of 697.81 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6701661
Molecular FormulaC41H35N3O6S
Molecular Weight697.81 g/mol
Exact Mass697.22
IUPAC Name4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)c4cnc5ccccc5n4)cc3)O2)cc1
InChIInChI=1S/C41H35N3O6S/c45-24-26-9-11-28(12-10-26)38-21-32(25-51-33-19-17-29(18-20-33)40(47)48)49-41(50-38)30-15-13-27(14-16-30)34-6-2-1-5-31(34)22-43-39(46)37-23-42-35-7-3-4-8-36(35)44-37/h1-20,23,32,38,41,45H,21-22,24-25H2,(H,43,46)(H,47,48)/t32-,38+,41+/m1/s1
InChIKeyQIXNSFHFEHHETD-FVVBVWPMSA-N
XLogP7.76
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.81
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6699354
4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701663
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6706361
4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701611
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 4608883
4-[[(2S,4S,6R)-2-[4-[2-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696175
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5224950
4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4256044
2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701765
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6699288
N-[[3-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 5018976
N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6702167

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701661) is 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)c4cnc5ccccc5n4)cc3)O2)cc1.
What is the InChIKey of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is QIXNSFHFEHHETD-FVVBVWPMSA-N. The full InChI is InChI=1S/C41H35N3O6S/c45-24-26-9-11-28(12-10-26)38-21-32(25-51-33-19-17-29(18-20-33)40(47)48)49-41(50-38)30-15-13-27(14-16-30)34-6-2-1-5-31(34)22-43-39(46)37-23-42-35-7-3-4-8-36(35)44-37/h1-20,23,32,38,41,45H,21-22,24-25H2,(H,43,46)(H,47,48)/t32-,38+,41+/m1/s1.
What are the key properties of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 697.81 g/mol, XLogP of 7.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).