(2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C31H39F3N2O6 — CID 140857572

About (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140857572) has the molecular formula C31H39F3N2O6 and a molecular weight of 592.66 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140857572
• Molecular Formula: C31H39F3N2O6
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.28
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCc1ccccc1[C@H]1[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@H](C(C)(C)C)[C@@H](C(=O)O)N1C(=O)[C@@H]1CCCCO1
• InChI: InChI=1S/C31H39F3N2O6/c1-6-18-11-7-8-12-21(18)24-26(42-17-19-15-20(31(32,33)34)16-35-27(19)40-5)23(30(2,3)4)25(29(38)39)36(24)28(37)22-13-9-10-14-41-22/h7-8,11-12,15-16,22-26H,6,9-10,13-14,17H2,1-5H3,(H,38,39)/t22-,23+,24-,25-,26-/m0/s1
• InChIKey: DUVXRQYDDOQKLC-UUNMLIRYSA-N
• XLogP: 5.82
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140857572) is (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is CCc1ccccc1[C@H]1[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@H](C(C)(C)C)[C@@H](C(=O)O)N1C(=O)[C@@H]1CCCCO1.

What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DUVXRQYDDOQKLC-UUNMLIRYSA-N. The full InChI is InChI=1S/C31H39F3N2O6/c1-6-18-11-7-8-12-21(18)24-26(42-17-19-15-20(31(32,33)34)16-35-27(19)40-5)23(30(2,3)4)25(29(38)39)36(24)28(37)22-13-9-10-14-41-22/h7-8,11-12,15-16,22-26H,6,9-10,13-14,17H2,1-5H3,(H,38,39)/t22-,23+,24-,25-,26-/m0/s1.

What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).