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

C40H38F2N4O6 — CID 155037786

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(2-hydroxy-2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC4(C)O)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C40H38F2N4O6/c1-22-26(7-4-9-28(22)36-43-30-17-24(12-13-33(30)50-36)20-46-16-14-40(46,3)49)27-8-5-10-29(23(27)2)37-44-31-18-25(21-45-15-6-11-32(45)38(47)48)34(52-39(41)42)19-35(31)51-37/h4-5,7-10,12-13,17-19,32,39,49H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t32-,40?/m0/s1
InChIKeyGFYNBQJBQMEYAX-OYQRFVQWSA-N
MW708.76 g/mol
LogP8.15
Rot. Bonds10

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(2-hydroxy-2-methylazetidin-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-hydroxy-2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037786) 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-hydroxy-2-methylazetidin-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-hydroxy-2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037786
Molecular FormulaC40H38F2N4O6
Molecular Weight708.76 g/mol
Exact Mass708.28
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(2-hydroxy-2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC4(C)O)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C40H38F2N4O6/c1-22-26(7-4-9-28(22)36-43-30-17-24(12-13-33(30)50-36)20-46-16-14-40(46,3)49)27-8-5-10-29(23(27)2)37-44-31-18-25(21-45-15-6-11-32(45)38(47)48)34(52-39(41)42)19-35(31)51-37/h4-5,7-10,12-13,17-19,32,39,49H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t32-,40?/m0/s1
InChIKeyGFYNBQJBQMEYAX-OYQRFVQWSA-N
XLogP8.15
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(2-hydroxy-2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(2-hydroxy-2-methylazetidin-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-hydroxy-2-methylazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037786) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(2-hydroxy-2-methylazetidin-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-hydroxy-2-methylazetidin-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-hydroxy-2-methylazetidin-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(CN4CCC4(C)O)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-hydroxy-2-methylazetidin-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 GFYNBQJBQMEYAX-OYQRFVQWSA-N. The full InChI is InChI=1S/C40H38F2N4O6/c1-22-26(7-4-9-28(22)36-43-30-17-24(12-13-33(30)50-36)20-46-16-14-40(46,3)49)27-8-5-10-29(23(27)2)37-44-31-18-25(21-45-15-6-11-32(45)38(47)48)34(52-39(41)42)19-35(31)51-37/h4-5,7-10,12-13,17-19,32,39,49H,6,11,14-16,20-21H2,1-3H3,(H,47,48)/t32-,40?/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(2-hydroxy-2-methylazetidin-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-hydroxy-2-methylazetidin-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 8.15, 10 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-hydroxy-2-methylazetidin-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 155037786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).