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

C32H30N2O6S — CID 6690602

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

2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6690602) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6690602
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: 2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@H]1CSc1ncccc1C(=O)O
• InChI: InChI=1S/C32H30N2O6S/c1-20-27(19-41-30-26(31(37)38)11-6-16-33-30)39-32(40-28(20)22-14-12-21(18-35)13-15-22)24-9-5-10-25(17-24)34-29(36)23-7-3-2-4-8-23/h2-17,20,27-28,32,35H,18-19H2,1H3,(H,34,36)(H,37,38)/t20-,27+,28?,32+/m1/s1
• InChIKey: QFIHSMQYLUNWKD-JDWCFVGYSA-N
• XLogP: 6.11
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6690602) is 2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@H]1CSc1ncccc1C(=O)O.

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

The InChIKey is QFIHSMQYLUNWKD-JDWCFVGYSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-20-27(19-41-30-26(31(37)38)11-6-16-33-30)39-32(40-28(20)22-14-12-21(18-35)13-15-22)24-9-5-10-25(17-24)34-29(36)23-7-3-2-4-8-23/h2-17,20,27-28,32,35H,18-19H2,1H3,(H,34,36)(H,37,38)/t20-,27+,28?,32+/m1/s1.

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

2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 570.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6690602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).