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

C36H37N3O8S — CID 6696285

IUPAC2-[[(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
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C36H37N3O8S/c1-2-45-32(41)20-39-36(44)38-19-27-6-3-4-7-29(27)24-13-15-26(16-14-24)35-46-28(22-48-33-30(34(42)43)8-5-17-37-33)18-31(47-35)25-11-9-23(21-40)10-12-25/h3-17,28,31,35,40H,2,18-22H2,1H3,(H,42,43)(H2,38,39,44)/t28-,31+,35+/m0/s1
InChIKeyABXXVBZYNVGNSY-IFGYHUQDSA-N
MW671.77 g/mol
LogP5.64
Rot. Bonds13

About 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

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 (PubChem CID 6696285) has the molecular formula C36H37N3O8S and a molecular weight of 671.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID6696285
Molecular FormulaC36H37N3O8S
Molecular Weight671.77 g/mol
Exact Mass671.23
IUPAC Name2-[[(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
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C36H37N3O8S/c1-2-45-32(41)20-39-36(44)38-19-27-6-3-4-7-29(27)24-13-15-26(16-14-24)35-46-28(22-48-33-30(34(42)43)8-5-17-37-33)18-31(47-35)25-11-9-23(21-40)10-12-25/h3-17,28,31,35,40H,2,18-22H2,1H3,(H,42,43)(H2,38,39,44)/t28-,31+,35+/m0/s1
InChIKeyABXXVBZYNVGNSY-IFGYHUQDSA-N
XLogP5.64
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701778
2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701735
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
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
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
2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696286
2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6677999
2-[[(4S,6R)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6679641
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
1-ethyl-3-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6694085
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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6698812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 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?
The InChIKey is ABXXVBZYNVGNSY-IFGYHUQDSA-N. The full InChI is InChI=1S/C36H37N3O8S/c1-2-45-32(41)20-39-36(44)38-19-27-6-3-4-7-29(27)24-13-15-26(16-14-24)35-46-28(22-48-33-30(34(42)43)8-5-17-37-33)18-31(47-35)25-11-9-23(21-40)10-12-25/h3-17,28,31,35,40H,2,18-22H2,1H3,(H,42,43)(H2,38,39,44)/t28-,31+,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 671.77 g/mol, XLogP of 5.64, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6696285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).