(2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C32H42F3N3O4 — CID 140858368

About (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858368) has the molecular formula C32H42F3N3O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858368
• Molecular Formula: C32H42F3N3O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.31
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CC(C)CC(C)C2)[C@H]1c1ccccc1
• InChI: InChI=1S/C32H42F3N3O4/c1-18-12-19(2)14-21(13-18)29(39)38-26(20-10-8-7-9-11-20)25(24(31(3,4)5)27(38)30(40)41)36-16-22-15-23(32(33,34)35)17-37-28(22)42-6/h7-11,15,17-19,21,24-27,36H,12-14,16H2,1-6H3,(H,40,41)/t18?,19?,21?,24-,25-,26-,27-/m0/s1
• InChIKey: HDOKEMFFSPEAJU-LCQLBTRSSA-N
• XLogP: 6.34
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858368) is (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CC(C)CC(C)C2)[C@H]1c1ccccc1.

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

The InChIKey is HDOKEMFFSPEAJU-LCQLBTRSSA-N. The full InChI is InChI=1S/C32H42F3N3O4/c1-18-12-19(2)14-21(13-18)29(39)38-26(20-10-8-7-9-11-20)25(24(31(3,4)5)27(38)30(40)41)36-16-22-15-23(32(33,34)35)17-37-28(22)42-6/h7-11,15,17-19,21,24-27,36H,12-14,16H2,1-6H3,(H,40,41)/t18?,19?,21?,24-,25-,26-,27-/m0/s1.

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

(2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 589.70 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-1-(3,5-dimethylcyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).