2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C37H39N3O8S — CID 4115804

IUPAC2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C37H39N3O8S/c1-3-46-32(42)20-40-37(45)39-19-25-6-4-7-29(18-25)26-13-15-28(16-14-26)36-47-31(22-49-34-30(35(43)44)8-5-17-38-34)23(2)33(48-36)27-11-9-24(21-41)10-12-27/h4-18,23,31,33,36,41H,3,19-22H2,1-2H3,(H,43,44)(H2,39,40,45)
InChIKeyLCTSHCFZRHZDIK-UHFFFAOYSA-N
MW685.80 g/mol
LogP5.89
Rot. Bonds13

About 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4115804) has the molecular formula C37H39N3O8S and a molecular weight of 685.80 g/mol. Its IUPAC name is 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID4115804
Molecular FormulaC37H39N3O8S
Molecular Weight685.80 g/mol
Exact Mass685.25
IUPAC Name2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C37H39N3O8S/c1-3-46-32(42)20-40-37(45)39-19-25-6-4-7-29(18-25)26-13-15-28(16-14-26)36-47-31(22-49-34-30(35(43)44)8-5-17-38-34)23(2)33(48-36)27-11-9-24(21-41)10-12-27/h4-18,23,31,33,36,41H,3,19-22H2,1-2H3,(H,43,44)(H2,39,40,45)
InChIKeyLCTSHCFZRHZDIK-UHFFFAOYSA-N
XLogP5.89
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[[2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 3389342
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4990567
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4125097
4-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4649391
ethyl 2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6688593
ethyl 2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6683769
2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6684947
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 4568510
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
1-benzyl-3-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6682626
ethyl 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6691812
1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4072748

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 4115804) is 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CCOC(=O)CNC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LCTSHCFZRHZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O8S/c1-3-46-32(42)20-40-37(45)39-19-25-6-4-7-29(18-25)26-13-15-28(16-14-26)36-47-31(22-49-34-30(35(43)44)8-5-17-38-34)23(2)33(48-36)27-11-9-24(21-41)10-12-27/h4-18,23,31,33,36,41H,3,19-22H2,1-2H3,(H,43,44)(H2,39,40,45).
What are the key properties of 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 685.80 g/mol, XLogP of 5.89, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4115804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).