(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid

C36H45F5N2O6 — CID 153327670

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 153327670) has the molecular formula C36H45F5N2O6 and a molecular weight of 696.75 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 153327670
• Molecular Formula: C36H45F5N2O6
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.32
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2[C@@H](C(F)(F)F)[C@@H]3CC[C@H]2O3)[C@H]1c1ccccc1OC(F)F
• InChI: InChI=1S/C36H45F5N2O6/c1-34(2,3)19-12-13-21(47-7)18(16-19)17-42-28-27(35(4,5)6)30(32(45)46)43(29(28)20-10-8-9-11-22(20)49-33(37)38)31(44)25-23-14-15-24(48-23)26(25)36(39,40)41/h8-13,16,23-30,33,42H,14-15,17H2,1-7H3,(H,45,46)/t23-,24+,25+,26+,27+,28+,29+,30+/m1/s1
• InChIKey: LPDSGVPQDFZDDU-DFXDLVLWSA-N
• XLogP: 7.11
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 153327670) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2[C@@H](C(F)(F)F)[C@@H]3CC[C@H]2O3)[C@H]1c1ccccc1OC(F)F.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LPDSGVPQDFZDDU-DFXDLVLWSA-N. The full InChI is InChI=1S/C36H45F5N2O6/c1-34(2,3)19-12-13-21(47-7)18(16-19)17-42-28-27(35(4,5)6)30(32(45)46)43(29(28)20-10-8-9-11-22(20)49-33(37)38)31(44)25-23-14-15-24(48-23)26(25)36(39,40)41/h8-13,16,23-30,33,42H,14-15,17H2,1-7H3,(H,45,46)/t23-,24+,25+,26+,27+,28+,29+,30+/m1/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 696.75 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[2-(difluoromethoxy)phenyl]-1-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 153327670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).