2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C36H37N3O8S — CID 5061911

About 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 5061911) has the molecular formula C36H37N3O8S and a molecular weight of 671.77 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 5061911
• Molecular Formula: C36H37N3O8S
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.23
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H37N3O8S/c1-45-34(43)30(18-23-6-3-2-4-7-23)39-36(44)38-20-24-9-15-27(16-10-24)35-46-28(22-48-32-29(33(41)42)8-5-17-37-32)19-31(47-35)26-13-11-25(21-40)12-14-26/h2-17,28,30-31,35,40H,18-22H2,1H3,(H,41,42)(H2,38,39,44)
• InChIKey: CZKITTNPQMGVQA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 156.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 5061911) is 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is COC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is CZKITTNPQMGVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O8S/c1-45-34(43)30(18-23-6-3-2-4-7-23)39-36(44)38-20-24-9-15-27(16-10-24)35-46-28(22-48-32-29(33(41)42)8-5-17-37-32)19-31(47-35)26-13-11-25(21-40)12-14-26/h2-17,28,30-31,35,40H,18-22H2,1H3,(H,41,42)(H2,38,39,44).

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

2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 671.77 g/mol, XLogP of 5.19, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 5061911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).