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

C47H45N3O8S2 — CID 6701794

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

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701794) has the molecular formula C47H45N3O8S2 and a molecular weight of 844.02 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6701794
• Molecular Formula: C47H45N3O8S2
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.26
• IUPAC Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3cccc([C@H]4O[C@@H](CSc5ncccc5C(=O)O)C[C@@H](c5ccc(CO)cc5)O4)c3)c2)cc1
• InChI: InChI=1S/C47H45N3O8S2/c1-31-15-21-40(22-16-31)60(55,56)50-42(25-32-8-3-2-4-9-32)44(52)49-28-34-10-5-11-36(24-34)37-12-6-13-38(26-37)47-57-39(30-59-45-41(46(53)54)14-7-23-48-45)27-43(58-47)35-19-17-33(29-51)18-20-35/h2-24,26,39,42-43,47,50-51H,25,27-30H2,1H3,(H,49,52)(H,53,54)/t39-,42-,43+,47+/m1/s1
• InChIKey: XGPQNYSCFHITPL-JRQSGTIGSA-N
• XLogP: 7.79
• TPSA: 164.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701794) is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3cccc([C@H]4O[C@@H](CSc5ncccc5C(=O)O)C[C@@H](c5ccc(CO)cc5)O4)c3)c2)cc1.

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

The InChIKey is XGPQNYSCFHITPL-JRQSGTIGSA-N. The full InChI is InChI=1S/C47H45N3O8S2/c1-31-15-21-40(22-16-31)60(55,56)50-42(25-32-8-3-2-4-9-32)44(52)49-28-34-10-5-11-36(24-34)37-12-6-13-38(26-37)47-57-39(30-59-45-41(46(53)54)14-7-23-48-45)27-43(58-47)35-19-17-33(29-51)18-20-35/h2-24,26,39,42-43,47,50-51H,25,27-30H2,1H3,(H,49,52)(H,53,54)/t39-,42-,43+,47+/m1/s1.

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

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 844.02 g/mol, XLogP of 7.79, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).