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

C31H29N3O6S — CID 6696232

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

2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6696232) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6696232
• Molecular Formula: C31H29N3O6S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(NCc1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1
• InChI: InChI=1S/C31H29N3O6S/c35-18-21-7-9-22(10-8-21)27-15-25(19-41-29-26(30(37)38)4-2-14-33-29)39-31(40-27)23-11-5-20(6-12-23)16-34-28(36)24-3-1-13-32-17-24/h1-14,17,25,27,31,35H,15-16,18-19H2,(H,34,36)(H,37,38)/t25-,27+,31+/m0/s1
• InChIKey: AOVOABGDOPGGEG-ZRLKGHKBSA-N
• XLogP: 4.93
• TPSA: 130.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6696232) is 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(NCc1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1.

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

The InChIKey is AOVOABGDOPGGEG-ZRLKGHKBSA-N. The full InChI is InChI=1S/C31H29N3O6S/c35-18-21-7-9-22(10-8-21)27-15-25(19-41-29-26(30(37)38)4-2-14-33-29)39-31(40-27)23-11-5-20(6-12-23)16-34-28(36)24-3-1-13-32-17-24/h1-14,17,25,27,31,35H,15-16,18-19H2,(H,34,36)(H,37,38)/t25-,27+,31+/m0/s1.

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

2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 571.66 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6696232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).