methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

C32H36F2N4O5 — CID 175360652

About methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 175360652) has the molecular formula C32H36F2N4O5 and a molecular weight of 594.66 g/mol. Its IUPAC name is methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 175360652
• Molecular Formula: C32H36F2N4O5
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.27
• IUPAC Name: methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4nc(C)c(CN5CCCC5C)o4)c3C)oc2cc1OC(F)F
• InChI: InChI=1S/C32H36F2N4O5/c1-18-8-6-12-37(18)17-28-20(3)35-29(42-28)22-9-5-10-23(19(22)2)30-36-24-14-21(26(43-32(33)34)15-27(24)41-30)16-38-13-7-11-25(38)31(39)40-4/h5,9-10,14-15,18,25,32H,6-8,11-13,16-17H2,1-4H3/t18?,25-/m0/s1
• InChIKey: YCMMKSKAYHPYSD-LYIYLXCWSA-N
• XLogP: 6.49
• TPSA: 94.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 175360652) is methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4nc(C)c(CN5CCCC5C)o4)c3C)oc2cc1OC(F)F.

What is the InChIKey of methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is YCMMKSKAYHPYSD-LYIYLXCWSA-N. The full InChI is InChI=1S/C32H36F2N4O5/c1-18-8-6-12-37(18)17-28-20(3)35-29(42-28)22-9-5-10-23(19(22)2)30-36-24-14-21(26(43-32(33)34)15-27(24)41-30)16-38-13-7-11-25(38)31(39)40-4/h5,9-10,14-15,18,25,32H,6-8,11-13,16-17H2,1-4H3/t18?,25-/m0/s1.

What are the key properties of methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 594.66 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175360652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).