(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C36H42F2N2O4 — CID 140857971

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857971) has the molecular formula C36H42F2N2O4 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140857971
• Molecular Formula: C36H42F2N2O4
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.31
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(-c2cccc(F)c2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C36H42F2N2O4/c1-36(2,3)29-31(39-21-25-20-24(18-19-28(25)44-4)26-16-11-17-27(37)30(26)38)32(22-12-7-5-8-13-22)40(33(29)35(42)43)34(41)23-14-9-6-10-15-23/h5,7-8,11-13,16-20,23,29,31-33,39H,6,9-10,14-15,21H2,1-4H3,(H,42,43)/t29-,31-,32-,33-/m0/s1
• InChIKey: JINLLZZVHTUXJX-BBXFGWPUSA-N
• XLogP: 7.38
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857971) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(-c2cccc(F)c2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is JINLLZZVHTUXJX-BBXFGWPUSA-N. The full InChI is InChI=1S/C36H42F2N2O4/c1-36(2,3)29-31(39-21-25-20-24(18-19-28(25)44-4)26-16-11-17-27(37)30(26)38)32(22-12-7-5-8-13-22)40(33(29)35(42)43)34(41)23-14-9-6-10-15-23/h5,7-8,11-13,16-20,23,29,31-33,39H,6,9-10,14-15,21H2,1-4H3,(H,42,43)/t29-,31-,32-,33-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 604.74 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).