(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C41H36F6N4O6 — CID 155037793

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4C[C@@H](F)[C@H](F)C4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H36F6N4O6/c1-20-24(6-3-8-26(20)37-48-30-12-22(16-50-18-28(42)29(43)19-50)33(56-40(44)45)14-35(30)54-37)25-7-4-9-27(21(25)2)38-49-31-13-23(17-51-11-5-10-32(51)39(52)53)34(57-41(46)47)15-36(31)55-38/h3-4,6-9,12-15,28-29,32,40-41H,5,10-11,16-19H2,1-2H3,(H,52,53)/t28-,29-,32+/m1/s1
InChIKeyBXMNJIAXRWSVIP-PUCLRWMGSA-N
MW794.75 g/mol
LogP9.33
Rot. Bonds12

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037793) has the molecular formula C41H36F6N4O6 and a molecular weight of 794.75 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037793
Molecular FormulaC41H36F6N4O6
Molecular Weight794.75 g/mol
Exact Mass794.25
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4C[C@@H](F)[C@H](F)C4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H36F6N4O6/c1-20-24(6-3-8-26(20)37-48-30-12-22(16-50-18-28(42)29(43)19-50)33(56-40(44)45)14-35(30)54-37)25-7-4-9-27(21(25)2)38-49-31-13-23(17-51-11-5-10-32(51)39(52)53)34(57-41(46)47)15-36(31)55-38/h3-4,6-9,12-15,28-29,32,40-41H,5,10-11,16-19H2,1-2H3,(H,52,53)/t28-,29-,32+/m1/s1
InChIKeyBXMNJIAXRWSVIP-PUCLRWMGSA-N
XLogP9.33
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.75
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037793) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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(CN4C[C@@H](F)[C@H](F)C4)c(OC(F)F)cc3o2)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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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 BXMNJIAXRWSVIP-PUCLRWMGSA-N. The full InChI is InChI=1S/C41H36F6N4O6/c1-20-24(6-3-8-26(20)37-48-30-12-22(16-50-18-28(42)29(43)19-50)33(56-40(44)45)14-35(30)54-37)25-7-4-9-27(21(25)2)38-49-31-13-23(17-51-11-5-10-32(51)39(52)53)34(57-41(46)47)15-36(31)55-38/h3-4,6-9,12-15,28-29,32,40-41H,5,10-11,16-19H2,1-2H3,(H,52,53)/t28-,29-,32+/m1/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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 794.75 g/mol, XLogP of 9.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[(3R,4R)-3,4-difluoropyrrolidin-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 155037793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).