2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C34H31N3O7S2 — CID 6680636

About 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6680636) has the molecular formula C34H31N3O7S2 and a molecular weight of 657.77 g/mol. Its IUPAC name is 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6680636
• Molecular Formula: C34H31N3O7S2
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.16
• IUPAC Name: 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: C[C@H]1[C@@H](CSc2ncccc2C(=O)O)OC(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C34H31N3O7S2/c1-21-28(20-45-32-27(33(39)40)10-5-17-36-32)43-34(44-31(21)24-14-12-22(19-38)13-15-24)25-7-2-9-26(18-25)37-46(41,42)29-11-3-6-23-8-4-16-35-30(23)29/h2-18,21,28,31,34,37-38H,19-20H2,1H3,(H,39,40)/t21-,28+,31+,34?/m0/s1
• InChIKey: NXLGIHIYUOIXPH-LFUBQXOUSA-N
• XLogP: 6.20
• TPSA: 147.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6680636) is 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is C[C@H]1[C@@H](CSc2ncccc2C(=O)O)OC(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is NXLGIHIYUOIXPH-LFUBQXOUSA-N. The full InChI is InChI=1S/C34H31N3O7S2/c1-21-28(20-45-32-27(33(39)40)10-5-17-36-32)43-34(44-31(21)24-14-12-22(19-38)13-15-24)25-7-2-9-26(18-25)37-46(41,42)29-11-3-6-23-8-4-16-35-30(23)29/h2-18,21,28,31,34,37-38H,19-20H2,1H3,(H,39,40)/t21-,28+,31+,34?/m0/s1.

What are the key properties of 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 657.77 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6680636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).