2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C32H31N3O6S — CID 5009363

About 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 5009363) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 5009363
• Molecular Formula: C32H31N3O6S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.19
• IUPAC Name: 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(NCc1ccccc1)Nc1cccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C32H31N3O6S/c36-19-22-11-13-23(14-12-22)28-17-26(20-42-29-27(30(37)38)10-5-15-33-29)40-31(41-28)24-8-4-9-25(16-24)35-32(39)34-18-21-6-2-1-3-7-21/h1-16,26,28,31,36H,17-20H2,(H,37,38)(H2,34,35,39)
• InChIKey: YLDQXDKOUGLWNK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 5009363) is 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(NCc1ccccc1)Nc1cccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is YLDQXDKOUGLWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6S/c36-19-22-11-13-23(14-12-22)28-17-26(20-42-29-27(30(37)38)10-5-15-33-29)40-31(41-28)24-8-4-9-25(16-24)35-32(39)34-18-21-6-2-1-3-7-21/h1-16,26,28,31,36H,17-20H2,(H,37,38)(H2,34,35,39).

What are the key properties of 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 585.68 g/mol, XLogP of 5.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 5009363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).