(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

C30H34F3N3O3 — CID 71169745

About (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 71169745) has the molecular formula C30H34F3N3O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71169745
• Molecular Formula: C30H34F3N3O3
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.26
• IUPAC Name: (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@@]1(C(=O)O)C[C@@H](c2ccc(C(F)(F)F)cn2)[C@H](C2=NC=CC2)N1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H34F3N3O3/c1-18(2)15-29(27(38)39)16-22(23-13-12-21(17-35-23)30(31,32)33)25(24-7-6-14-34-24)36(29)26(37)19-8-10-20(11-9-19)28(3,4)5/h6,8-14,17-18,22,25H,7,15-16H2,1-5H3,(H,38,39)/t22-,25+,29-/m0/s1
• InChIKey: OXAMFPBWCCOKNK-HQQGYVGFSA-N
• XLogP: 6.62
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 71169745) is (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@@H](c2ccc(C(F)(F)F)cn2)[C@H](C2=NC=CC2)N1C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OXAMFPBWCCOKNK-HQQGYVGFSA-N. The full InChI is InChI=1S/C30H34F3N3O3/c1-18(2)15-29(27(38)39)16-22(23-13-12-21(17-35-23)30(31,32)33)25(24-7-6-14-34-24)36(29)26(37)19-8-10-20(11-9-19)28(3,4)5/h6,8-14,17-18,22,25H,7,15-16H2,1-5H3,(H,38,39)/t22-,25+,29-/m0/s1.

What are the key properties of (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid?

(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 541.61 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(3H-pyrrol-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71169745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).