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

C33H43F3N2O6 — CID 140857394

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

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140857394) has the molecular formula C33H43F3N2O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140857394
• Molecular Formula: C33H43F3N2O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.31
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1CC(C)C
• InChI: InChI=1S/C33H43F3N2O6/c1-19(2)15-20-11-7-8-12-23(20)26-28(44-18-21-16-22(33(34,35)36)17-37-29(21)42-6)25(32(3,4)5)27(31(40)41)38(26)30(39)24-13-9-10-14-43-24/h7-8,11-12,16-17,19,24-28H,9-10,13-15,18H2,1-6H3,(H,40,41)/t24-,25+,26-,27-,28-/m0/s1
• InChIKey: YPARYGRFZSFFRQ-IXSXPGEMSA-N
• XLogP: 6.46
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	6.46
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-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140857394) is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1CC(C)C.

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

The InChIKey is YPARYGRFZSFFRQ-IXSXPGEMSA-N. The full InChI is InChI=1S/C33H43F3N2O6/c1-19(2)15-20-11-7-8-12-23(20)26-28(44-18-21-16-22(33(34,35)36)17-37-29(21)42-6)25(32(3,4)5)27(31(40)41)38(26)30(39)24-13-9-10-14-43-24/h7-8,11-12,16-17,19,24-28H,9-10,13-15,18H2,1-6H3,(H,40,41)/t24-,25+,26-,27-,28-/m0/s1.

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

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 620.71 g/mol, XLogP of 6.46, 9 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-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-[2-(2-methylpropyl)phenyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).