2-[[(2R,4R,5S,6S)-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 6690399

About 2-[[(2R,4R,5S,6S)-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

2-[[(2R,4R,5S,6S)-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 6690399) has the molecular formula C34H35F3N2O7S and a molecular weight of 672.72 g/mol. Its IUPAC name is 2-[[(2R,4R,5S,6S)-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: 2-[[(2R,4R,5S,6S)-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: 6690399
• Molecular Formula: C34H35F3N2O7S
• Molecular Weight: 672.72 g/mol
• Exact Mass: 672.21
• IUPAC Name: 2-[[(2R,4R,5S,6S)-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]1CSc1ccccc1C(=O)O
• InChI: InChI=1S/C34H35F3N2O7S/c1-20-27(19-47-28-7-3-2-5-25(28)31(42)43)45-32(46-29(20)23-12-10-22(18-40)11-13-23)24-14-8-21(9-15-24)17-38-30(41)26-6-4-16-39(26)33(44)34(35,36)37/h2-3,5,7-15,20,26-27,29,32,40H,4,6,16-19H2,1H3,(H,38,41)(H,42,43)/t20-,26+,27+,29?,32+/m1/s1
• InChIKey: GAJCEALTYJNOPM-SCLIKIORSA-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 2-[[(2R,4R,5S,6S)-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 2-[[(2R,4R,5S,6S)-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 6690399) is 2-[[(2R,4R,5S,6S)-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 2-[[(2R,4R,5S,6S)-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 2-[[(2R,4R,5S,6S)-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]1CSc1ccccc1C(=O)O.

What is the InChIKey of 2-[[(2R,4R,5S,6S)-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 GAJCEALTYJNOPM-SCLIKIORSA-N. The full InChI is InChI=1S/C34H35F3N2O7S/c1-20-27(19-47-28-7-3-2-5-25(28)31(42)43)45-32(46-29(20)23-12-10-22(18-40)11-13-23)24-14-8-21(9-15-24)17-38-30(41)26-6-4-16-39(26)33(44)34(35,36)37/h2-3,5,7-15,20,26-27,29,32,40H,4,6,16-19H2,1H3,(H,38,41)(H,42,43)/t20-,26+,27+,29?,32+/m1/s1.

What are the key properties of 2-[[(2R,4R,5S,6S)-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?

2-[[(2R,4R,5S,6S)-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 2-[[(2R,4R,5S,6S)-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 6690399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).