(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C32H42F3N3O5 — CID 140858855

About (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858855) has the molecular formula C32H42F3N3O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858855
• Molecular Formula: C32H42F3N3O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.31
• IUPAC Name: (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COCCOc1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCCCC2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C32H42F3N3O5/c1-31(2,3)24-25(36-18-22-17-23(32(33,34)35)19-37-28(22)43-16-15-42-4)26(20-11-7-5-8-12-20)38(27(24)30(40)41)29(39)21-13-9-6-10-14-21/h5,7-8,11-12,17,19,21,24-27,36H,6,9-10,13-16,18H2,1-4H3,(H,40,41)/t24-,25-,26-,27-/m1/s1
• InChIKey: BRQRJXOUVSODDC-FPCALVHFSA-N
• XLogP: 5.86
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858855) is (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COCCOc1ncc(C(F)(F)F)cc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCCCC2)[C@@H]1c1ccccc1.

What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is BRQRJXOUVSODDC-FPCALVHFSA-N. The full InChI is InChI=1S/C32H42F3N3O5/c1-31(2,3)24-25(36-18-22-17-23(32(33,34)35)19-37-28(22)43-16-15-42-4)26(20-11-7-5-8-12-20)38(27(24)30(40)41)29(39)21-13-9-6-10-14-21/h5,7-8,11-12,17,19,21,24-27,36H,6,9-10,13-16,18H2,1-4H3,(H,40,41)/t24-,25-,26-,27-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 605.70 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).