(2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid

C31H34F3N5O8 — CID 102417329

About (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 102417329) has the molecular formula C31H34F3N5O8 and a molecular weight of 661.63 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 102417329
• Molecular Formula: C31H34F3N5O8
• Molecular Weight: 661.63 g/mol
• Exact Mass: 661.24
• IUPAC Name: (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCc1ccc(-c2ccc(C(=O)NC(C)(C)c3cn(C[C@@H](O)[C@@H](O)[C@H]4OC(C(=O)O)=C[C@H](O)[C@H]4NC(=O)C(F)(F)F)nn3)cc2)cc1
• InChI: InChI=1S/C31H34F3N5O8/c1-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)27(43)36-30(2,3)23-15-39(38-37-23)14-21(41)25(42)26-24(35-29(46)31(32,33)34)20(40)13-22(47-26)28(44)45/h5-13,15,20-21,24-26,40-42H,4,14H2,1-3H3,(H,35,46)(H,36,43)(H,44,45)/t20-,21+,24+,25+,26-/m0/s1
• InChIKey: ZYSRGNPLJHTLDT-ONVPUPLMSA-N
• XLogP: 1.67
• TPSA: 196.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 102417329) is (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCc1ccc(-c2ccc(C(=O)NC(C)(C)c3cn(C[C@@H](O)[C@@H](O)[C@H]4OC(C(=O)O)=C[C@H](O)[C@H]4NC(=O)C(F)(F)F)nn3)cc2)cc1.

What is the InChIKey of (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is ZYSRGNPLJHTLDT-ONVPUPLMSA-N. The full InChI is InChI=1S/C31H34F3N5O8/c1-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)27(43)36-30(2,3)23-15-39(38-37-23)14-21(41)25(42)26-24(35-29(46)31(32,33)34)20(40)13-22(47-26)28(44)45/h5-13,15,20-21,24-26,40-42H,4,14H2,1-3H3,(H,35,46)(H,36,43)(H,44,45)/t20-,21+,24+,25+,26-/m0/s1.

What are the key properties of (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 661.63 g/mol, XLogP of 1.67, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-[(1R,2R)-3-[4-[2-[[4-(4-ethylphenyl)benzoyl]amino]propan-2-yl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 102417329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).