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

C37H38N2O8S — CID 6696175

IUPAC4-[[(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
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccc(C(=O)O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C37H38N2O8S/c1-2-45-34(41)21-39-37(44)38-20-29-5-3-4-6-32(29)25-11-13-28(14-12-25)36-46-30(23-48-31-17-15-27(16-18-31)35(42)43)19-33(47-36)26-9-7-24(22-40)8-10-26/h3-18,30,33,36,40H,2,19-23H2,1H3,(H,42,43)(H2,38,39,44)/t30-,33+,36+/m0/s1
InChIKeyQSOZTVUGJOAAAH-RJISLUCMSA-N
MW670.78 g/mol
LogP6.24
Rot. Bonds13

About 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

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 (PubChem CID 6696175) has the molecular formula C37H38N2O8S and a molecular weight of 670.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID6696175
Molecular FormulaC37H38N2O8S
Molecular Weight670.78 g/mol
Exact Mass670.23
IUPAC Name4-[[(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
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccc(C(=O)O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C37H38N2O8S/c1-2-45-34(41)21-39-37(44)38-20-29-5-3-4-6-32(29)25-11-13-28(14-12-25)36-46-30(23-48-31-17-15-27(16-18-31)35(42)43)19-33(47-36)26-9-7-24(22-40)8-10-26/h3-18,30,33,36,40H,2,19-23H2,1H3,(H,42,43)(H2,38,39,44)/t30-,33+,36+/m0/s1
InChIKeyQSOZTVUGJOAAAH-RJISLUCMSA-N
XLogP6.24
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701663
2-[[(2S,4S,6R)-2-[4-[2-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696285
ethyl 2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6699472
ethyl 2-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6694636
4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4256044
ethyl 2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6698812
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5224950
ethyl 2-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6697713
ethyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5055889
N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6696829
ethyl 2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6698592
ethyl 2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6703319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccc(C(=O)O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 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?
The InChIKey is QSOZTVUGJOAAAH-RJISLUCMSA-N. The full InChI is InChI=1S/C37H38N2O8S/c1-2-45-34(41)21-39-37(44)38-20-29-5-3-4-6-32(29)25-11-13-28(14-12-25)36-46-30(23-48-31-17-15-27(16-18-31)35(42)43)19-33(47-36)26-9-7-24(22-40)8-10-26/h3-18,30,33,36,40H,2,19-23H2,1H3,(H,42,43)(H2,38,39,44)/t30-,33+,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 670.78 g/mol, XLogP of 6.24, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6696175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).