2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C35H35N3O8S — CID 6706832

About 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6706832) has the molecular formula C35H35N3O8S and a molecular weight of 657.75 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]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-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6706832
• Molecular Formula: C35H35N3O8S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.21
• IUPAC Name: 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C35H35N3O8S/c1-44-33(42)29(18-22-6-3-2-4-7-22)38-35(43)37-26-15-13-25(14-16-26)34-45-27(21-47-31-28(32(40)41)8-5-17-36-31)19-30(46-34)24-11-9-23(20-39)10-12-24/h2-17,27,29-30,34,39H,18-21H2,1H3,(H,40,41)(H2,37,38,43)/t27-,29-,30+,34+/m0/s1
• InChIKey: BFQHEAFSZDQSCF-XRPXSZETSA-N
• XLogP: 5.52
• TPSA: 156.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]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-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6706832) is 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]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-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]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-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BFQHEAFSZDQSCF-XRPXSZETSA-N. The full InChI is InChI=1S/C35H35N3O8S/c1-44-33(42)29(18-22-6-3-2-4-7-22)38-35(43)37-26-15-13-25(14-16-26)34-45-27(21-47-31-28(32(40)41)8-5-17-36-31)19-30(46-34)24-11-9-23(20-39)10-12-24/h2-17,27,29-30,34,39H,18-21H2,1H3,(H,40,41)(H2,37,38,43)/t27-,29-,30+,34+/m0/s1.

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

2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 657.75 g/mol, XLogP of 5.52, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6706832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).