(2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

C31H40F3N3O4 — CID 140858088

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140858088) has the molecular formula C31H40F3N3O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 140858088
• Molecular Formula: C31H40F3N3O4
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.30
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-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)C2CCC2)[C@H]1c1ccccc1C(C)C
• InChI: InChI=1S/C31H40F3N3O4/c1-17(2)21-12-7-8-13-22(21)25-24(35-15-19-14-20(31(32,33)34)16-36-27(19)41-6)23(30(3,4)5)26(29(39)40)37(25)28(38)18-10-9-11-18/h7-8,12-14,16-18,23-26,35H,9-11,15H2,1-6H3,(H,39,40)/t23-,24-,25-,26-/m0/s1
• InChIKey: HQZLLECXTLSTPK-CQJMVLFOSA-N
• XLogP: 6.19
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	6.19
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-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (CID 140858088) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-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)C2CCC2)[C@H]1c1ccccc1C(C)C.

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

The InChIKey is HQZLLECXTLSTPK-CQJMVLFOSA-N. The full InChI is InChI=1S/C31H40F3N3O4/c1-17(2)21-12-7-8-13-22(21)25-24(35-15-19-14-20(31(32,33)34)16-36-27(19)41-6)23(30(3,4)5)26(29(39)40)37(25)28(38)18-10-9-11-18/h7-8,12-14,16-18,23-26,35H,9-11,15H2,1-6H3,(H,39,40)/t23-,24-,25-,26-/m0/s1.

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 575.67 g/mol, XLogP of 6.19, 8 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-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).