(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C30H35F7N2O4S — CID 87675782

About (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 87675782) has the molecular formula C30H35F7N2O4S and a molecular weight of 652.67 g/mol. Its IUPAC name is (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
• PubChem CID: 87675782
• Molecular Formula: C30H35F7N2O4S
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.22
• IUPAC Name: (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
• SMILES: C=CCC(C)(NS(=O)C(C)(C)C)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
• InChI: InChI=1S/C30H35F7N2O4S/c1-7-12-28(6,38-44(42)27(3,4)5)25-24(18-8-10-22(31)11-9-18)23(16-39(25)26(40)41)43-17(2)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h7-11,13-15,17,23-25,38H,1,12,16H2,2-6H3,(H,40,41)/t17-,23+,24-,25-,28?,44?/m1/s1
• InChIKey: YERYNEVYFWQXGJ-KBRIWSJFSA-N
• XLogP: 7.84
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 87675782) is (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is C=CCC(C)(NS(=O)C(C)(C)C)[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O.

What is the InChIKey of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?

The InChIKey is YERYNEVYFWQXGJ-KBRIWSJFSA-N. The full InChI is InChI=1S/C30H35F7N2O4S/c1-7-12-28(6,38-44(42)27(3,4)5)25-24(18-8-10-22(31)11-9-18)23(16-39(25)26(40)41)43-17(2)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h7-11,13-15,17,23-25,38H,1,12,16H2,2-6H3,(H,40,41)/t17-,23+,24-,25-,28?,44?/m1/s1.

What are the key properties of (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?

(2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 652.67 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[2-(tert-butylsulfinylamino)pent-4-en-2-yl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87675782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).