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

C29H34ClF3N2O6 — CID 140857765

About (2S,3R,4S,5S)-3-tert-butyl-5-(2-chlorophenyl)-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-chlorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140857765) has the molecular formula C29H34ClF3N2O6 and a molecular weight of 599.05 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-5-(2-chlorophenyl)-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-chlorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140857765
• Molecular Formula: C29H34ClF3N2O6
• Molecular Weight: 599.05 g/mol
• Exact Mass: 598.21
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-5-(2-chlorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-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]1c1ccccc1Cl
• InChI: InChI=1S/C29H34ClF3N2O6/c1-28(2,3)21-23(27(37)38)35(26(36)20-11-7-8-12-40-20)22(18-9-5-6-10-19(18)30)24(21)41-15-16-13-17(29(31,32)33)14-34-25(16)39-4/h5-6,9-10,13-14,20-24H,7-8,11-12,15H2,1-4H3,(H,37,38)/t20-,21+,22-,23-,24-/m0/s1
• InChIKey: NVLNKAKJSIQPMJ-HTUFRPJOSA-N
• XLogP: 5.92
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.05
LogP ≤ 5	5.92
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-chlorophenyl)-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-chlorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140857765) is (2S,3R,4S,5S)-3-tert-butyl-5-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-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]1c1ccccc1Cl.

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

The InChIKey is NVLNKAKJSIQPMJ-HTUFRPJOSA-N. The full InChI is InChI=1S/C29H34ClF3N2O6/c1-28(2,3)21-23(27(37)38)35(26(36)20-11-7-8-12-40-20)22(18-9-5-6-10-19(18)30)24(21)41-15-16-13-17(29(31,32)33)14-34-25(16)39-4/h5-6,9-10,13-14,20-24H,7-8,11-12,15H2,1-4H3,(H,37,38)/t20-,21+,22-,23-,24-/m0/s1.

What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-5-(2-chlorophenyl)-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-chlorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 599.05 g/mol, XLogP of 5.92, 7 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-chlorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).