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

C₄₀H₃₈F₂N₄O₆ — CID 155037789

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037789) has the molecular formula C₄₀H₃₈F₂N₄O₆ and a molecular weight of 708.76 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155037789
• Molecular Formula: C₄₀H₃₈F₂N₄O₆
• Molecular Weight: 708.76 g/mol
• Exact Mass: 708.28
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCC4CO)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C40H38F2N4O6/c1-22-27(6-3-8-29(22)37-43-31-16-24(11-12-34(31)50-37)19-45-15-13-26(45)21-47)28-7-4-9-30(23(28)2)38-44-32-17-25(20-46-14-5-10-33(46)39(48)49)35(52-40(41)42)18-36(32)51-38/h3-4,6-9,11-12,16-18,26,33,40,47H,5,10,13-15,19-21H2,1-2H3,(H,48,49)/t26?,33-/m0/s1
• InChIKey: RWFVFFHRMAUTNQ-VKPSHWPRSA-N
• XLogP: 7.80
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.76
LogP ≤ 5	7.80
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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037789) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC4CO)ccc3o2)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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RWFVFFHRMAUTNQ-VKPSHWPRSA-N. The full InChI is InChI=1S/C40H38F2N4O6/c1-22-27(6-3-8-29(22)37-43-31-16-24(11-12-34(31)50-37)19-45-15-13-26(45)21-47)28-7-4-9-30(23(28)2)38-44-32-17-25(20-46-14-5-10-33(46)39(48)49)35(52-40(41)42)18-36(32)51-38/h3-4,6-9,11-12,16-18,26,33,40,47H,5,10,13-15,19-21H2,1-2H3,(H,48,49)/t26?,33-/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 708.76 g/mol, XLogP of 7.80, 11 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-[5-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155037789 — identifiers, structure, computed properties (public domain)

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