(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C₄₀H₃₈F₂N₄O₅ — CID 155037803

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037803) has the molecular formula C₄₀H₃₈F₂N₄O₅ and a molecular weight of 692.76 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155037803
• Molecular Formula: C₄₀H₃₈F₂N₄O₅
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.28
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCC4C)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C40H38F2N4O5/c1-22-14-16-45(22)20-25-12-13-34-31(17-25)43-37(49-34)29-9-4-7-27(23(29)2)28-8-5-10-30(24(28)3)38-44-32-18-26(21-46-15-6-11-33(46)39(47)48)35(51-40(41)42)19-36(32)50-38/h4-5,7-10,12-13,17-19,22,33,40H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t22?,33-/m0/s1
• InChIKey: DNFFXRYBJXMILN-HUXBHJFZSA-N
• XLogP: 8.83
• TPSA: 105.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037803) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC4C)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-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DNFFXRYBJXMILN-HUXBHJFZSA-N. The full InChI is InChI=1S/C40H38F2N4O5/c1-22-14-16-45(22)20-25-12-13-34-31(17-25)43-37(49-34)29-9-4-7-27(23(29)2)28-8-5-10-30(24(28)3)38-44-32-18-26(21-46-15-6-11-33(46)39(47)48)35(51-40(41)42)19-36(32)50-38/h4-5,7-10,12-13,17-19,22,33,40H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t22?,33-/m0/s1.

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

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 692.76 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155037803 — identifiers, structure, computed properties (public domain)

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