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

C47H45N3O8S2 — CID 6680969

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

2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6680969) has the molecular formula C47H45N3O8S2 and a molecular weight of 844.02 g/mol. Its IUPAC name is 2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6680969
• Molecular Formula: C47H45N3O8S2
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.26
• IUPAC Name: 2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C3O[C@H](CSc4ncccc4C(=O)O)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)cc1
• InChI: InChI=1S/C47H45N3O8S2/c1-31-14-24-38(25-15-31)60(55,56)50-40(27-32-9-4-2-5-10-32)44(52)49-28-33-16-22-37(23-17-33)47-57-41(30-59-45-39(46(53)54)13-8-26-48-45)42(35-11-6-3-7-12-35)43(58-47)36-20-18-34(29-51)19-21-36/h2-26,40-43,47,50-51H,27-30H2,1H3,(H,49,52)(H,53,54)/t40-,41-,42-,43+,47?/m1/s1
• InChIKey: PHBCTMCGZVTIIV-UDFIOHQKSA-N
• XLogP: 7.52
• 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	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6680969) is 2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C3O[C@H](CSc4ncccc4C(=O)O)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)cc1.

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

The InChIKey is PHBCTMCGZVTIIV-UDFIOHQKSA-N. The full InChI is InChI=1S/C47H45N3O8S2/c1-31-14-24-38(25-15-31)60(55,56)50-40(27-32-9-4-2-5-10-32)44(52)49-28-33-16-22-37(23-17-33)47-57-41(30-59-45-39(46(53)54)13-8-26-48-45)42(35-11-6-3-7-12-35)43(58-47)36-20-18-34(29-51)19-21-36/h2-26,40-43,47,50-51H,27-30H2,1H3,(H,49,52)(H,53,54)/t40-,41-,42-,43+,47?/m1/s1.

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

2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 844.02 g/mol, XLogP of 7.52, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6680969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).