(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

IUPAC(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
SMILESCc1c(-c2nc3cc(CN4CCC4CO)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=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
InChIKeyRWFVFFHRMAUTNQ-VKPSHWPRSA-N
MW708.76 g/mol
LogP7.80
Rot. Bonds11

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 CID155037789
Molecular FormulaC40H38F2N4O6
Molecular Weight708.76 g/mol
Exact Mass708.28
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
SMILESCc1c(-c2nc3cc(CN4CCC4CO)ccc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=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
InChIKeyRWFVFFHRMAUTNQ-VKPSHWPRSA-N
XLogP7.80
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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).