4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C34H35F3N2O7S — CID 6684769

About 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684769) has the molecular formula C34H35F3N2O7S and a molecular weight of 672.72 g/mol. Its IUPAC name is 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6684769
• Molecular Formula: C34H35F3N2O7S
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.21
• IUPAC Name: 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@@H]1CSc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H35F3N2O7S/c1-20-28(19-47-26-14-12-24(13-15-26)31(42)43)45-32(46-29(20)23-8-6-22(18-40)7-9-23)25-10-4-21(5-11-25)17-38-30(41)27-3-2-16-39(27)33(44)34(35,36)37/h4-15,20,27-29,32,40H,2-3,16-19H2,1H3,(H,38,41)(H,42,43)/t20-,27-,28+,29?,32+/m0/s1
• InChIKey: OGGOIYBACBJVQS-CDUFVSNESA-N
• XLogP: 5.63
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.72
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684769) is 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@@H]1CSc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is OGGOIYBACBJVQS-CDUFVSNESA-N. The full InChI is InChI=1S/C34H35F3N2O7S/c1-20-28(19-47-26-14-12-24(13-15-26)31(42)43)45-32(46-29(20)23-8-6-22(18-40)7-9-23)25-10-4-21(5-11-25)17-38-30(41)27-3-2-16-39(27)33(44)34(35,36)37/h4-15,20,27-29,32,40H,2-3,16-19H2,1H3,(H,38,41)(H,42,43)/t20-,27-,28+,29?,32+/m0/s1.

What are the key properties of 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 672.72 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).