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

C30H37F4N3O4 — CID 140858100

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 140858100) has the molecular formula C30H37F4N3O4 and a molecular weight of 579.64 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
• PubChem CID: 140858100
• Molecular Formula: C30H37F4N3O4
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.27
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]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)C2CCCCC2)[C@H]1c1ccccc1F
• InChI: InChI=1S/C30H37F4N3O4/c1-29(2,3)22-23(35-15-18-14-19(30(32,33)34)16-36-26(18)41-4)24(20-12-8-9-13-21(20)31)37(25(22)28(39)40)27(38)17-10-6-5-7-11-17/h8-9,12-14,16-17,22-25,35H,5-7,10-11,15H2,1-4H3,(H,39,40)/t22-,23-,24-,25-/m0/s1
• InChIKey: JGSOAQDSLVSJPM-QORCZRPOSA-N
• XLogP: 5.99
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	5.99
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-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (CID 140858100) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]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)C2CCCCC2)[C@H]1c1ccccc1F.

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

The InChIKey is JGSOAQDSLVSJPM-QORCZRPOSA-N. The full InChI is InChI=1S/C30H37F4N3O4/c1-29(2,3)22-23(35-15-18-14-19(30(32,33)34)16-36-26(18)41-4)24(20-12-8-9-13-21(20)31)37(25(22)28(39)40)27(38)17-10-6-5-7-11-17/h8-9,12-14,16-17,22-25,35H,5-7,10-11,15H2,1-4H3,(H,39,40)/t22-,23-,24-,25-/m0/s1.

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 579.64 g/mol, XLogP of 5.99, 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-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).