(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C39H37F3N4O5 — CID 155038565

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038565) has the molecular formula C39H37F3N4O5 and a molecular weight of 698.74 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155038565
• Molecular Formula: C39H37F3N4O5
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.27
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)c1F
• InChI: InChI=1S/C39H37F3N4O5/c1-22-27(30-8-3-7-29(36(30)40)24-12-10-23(11-13-24)19-43-20-26-14-15-35(47)44-26)5-2-6-28(22)37-45-31-17-25(21-46-16-4-9-32(46)38(48)49)33(51-39(41)42)18-34(31)50-37/h2-3,5-8,10-13,17-18,26,32,39,43H,4,9,14-16,19-21H2,1H3,(H,44,47)(H,48,49)/t26-,32-/m0/s1
• InChIKey: GCEGQWJIVCASAU-IEWVHIKDSA-N
• XLogP: 7.29
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038565) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)c1F.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GCEGQWJIVCASAU-IEWVHIKDSA-N. The full InChI is InChI=1S/C39H37F3N4O5/c1-22-27(30-8-3-7-29(36(30)40)24-12-10-23(11-13-24)19-43-20-26-14-15-35(47)44-26)5-2-6-28(22)37-45-31-17-25(21-46-16-4-9-32(46)38(48)49)33(51-39(41)42)18-34(31)50-37/h2-3,5-8,10-13,17-18,26,32,39,43H,4,9,14-16,19-21H2,1H3,(H,44,47)(H,48,49)/t26-,32-/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 698.74 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[2-fluoro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).