(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C43H40F4N4O7 — CID 164948266

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 164948266) has the molecular formula C43H40F4N4O7 and a molecular weight of 800.81 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 164948266
• Molecular Formula: C43H40F4N4O7
• Molecular Weight: 800.81 g/mol
• Exact Mass: 800.28
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CCC[C@@H]4CCC(=O)N4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C43H40F4N4O7/c1-22-27(9-4-11-29(22)39-49-31-17-24(7-3-8-26-14-15-38(52)48-26)34(57-42(44)45)19-36(31)55-39)28-10-5-12-30(23(28)2)40-50-32-18-25(21-51-16-6-13-33(51)41(53)54)35(58-43(46)47)20-37(32)56-40/h4-5,9-12,17-20,26,33,42-43H,3,6-8,13-16,21H2,1-2H3,(H,48,52)(H,53,54)/t26-,33+/m1/s1
• InChIKey: AEGMSDHVGKUKHP-NYFMKLKXSA-N
• XLogP: 9.44
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.81
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 164948266) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CCC[C@@H]4CCC(=O)N4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AEGMSDHVGKUKHP-NYFMKLKXSA-N. The full InChI is InChI=1S/C43H40F4N4O7/c1-22-27(9-4-11-29(22)39-49-31-17-24(7-3-8-26-14-15-38(52)48-26)34(57-42(44)45)19-36(31)55-39)28-10-5-12-30(23(28)2)40-50-32-18-25(21-51-16-6-13-33(51)41(53)54)35(58-43(46)47)20-37(32)56-40/h4-5,9-12,17-20,26,33,42-43H,3,6-8,13-16,21H2,1-2H3,(H,48,52)(H,53,54)/t26-,33+/m1/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 800.81 g/mol, XLogP of 9.44, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164948266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).