2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C37H37F7N4O9 — CID 87658975

About 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87658975) has the molecular formula C37H37F7N4O9 and a molecular weight of 814.71 g/mol. Its IUPAC name is 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 87658975
• Molecular Formula: C37H37F7N4O9
• Molecular Weight: 814.71 g/mol
• Exact Mass: 814.24
• IUPAC Name: 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: Cc1cc(F)ccc1-c1cc([C@H]2CC[C@](C)(C(N)=O)N2OC(=O)CC(O)(CC(=O)O)C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C37H37F7N4O9/c1-18-10-22(38)6-7-23(18)24-14-25(26-8-9-34(4,30(45)52)48(26)57-29(51)16-35(56,32(54)55)15-28(49)50)46-17-27(24)47(5)31(53)33(2,3)19-11-20(36(39,40)41)13-21(12-19)37(42,43)44/h6-7,10-14,17,26,56H,8-9,15-16H2,1-5H3,(H2,45,52)(H,49,50)(H,54,55)/t26-,34-,35?/m1/s1
• InChIKey: VSKQSXBWUJANQC-KEOFGVALSA-N
• XLogP: 5.69
• TPSA: 200.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87658975) is 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is Cc1cc(F)ccc1-c1cc([C@H]2CC[C@](C)(C(N)=O)N2OC(=O)CC(O)(CC(=O)O)C(=O)O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

The InChIKey is VSKQSXBWUJANQC-KEOFGVALSA-N. The full InChI is InChI=1S/C37H37F7N4O9/c1-18-10-22(38)6-7-23(18)24-14-25(26-8-9-34(4,30(45)52)48(26)57-29(51)16-35(56,32(54)55)15-28(49)50)46-17-27(24)47(5)31(53)33(2,3)19-11-20(36(39,40)41)13-21(12-19)37(42,43)44/h6-7,10-14,17,26,56H,8-9,15-16H2,1-5H3,(H2,45,52)(H,49,50)(H,54,55)/t26-,34-,35?/m1/s1.

What are the key properties of 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?

2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 814.71 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-carbamoyl-2-methylpyrrolidin-1-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87658975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).