6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid

C37H37F4N5O9S2 — CID 159295271

IUPAC6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
SMILESCC1(C)O[C@@H](CF)[C@H](COc2ccc(CC(C(=O)CC(Cc3ccc(C(F)(F)F)cc3)C(=O)O)n3cc(COc4ccc5nc(S(N)(=O)=O)sc5c4)nn3)cc2)O1
InChIInChI=1S/C37H37F4N5O9S2/c1-36(2)54-31(17-38)32(55-36)20-53-26-9-5-22(6-10-26)14-29(30(47)15-23(34(48)49)13-21-3-7-24(8-4-21)37(39,40)41)46-18-25(44-45-46)19-52-27-11-12-28-33(16-27)56-35(43-28)57(42,50)51/h3-12,16,18,23,29,31-32H,13-15,17,19-20H2,1-2H3,(H,48,49)(H2,42,50,51)/t23?,29?,31-,32-/m0/s1
InChIKeyLAQDGAQJOUYTTO-JAOUQNQESA-N
MW835.85 g/mol
LogP5.69
Rot. Bonds17

About 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid

6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid (PubChem CID 159295271) has the molecular formula C37H37F4N5O9S2 and a molecular weight of 835.85 g/mol. Its IUPAC name is 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
PubChem CID159295271
Molecular FormulaC37H37F4N5O9S2
Molecular Weight835.85 g/mol
Exact Mass835.20
IUPAC Name6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
SMILESCC1(C)O[C@@H](CF)[C@H](COc2ccc(CC(C(=O)CC(Cc3ccc(C(F)(F)F)cc3)C(=O)O)n3cc(COc4ccc5nc(S(N)(=O)=O)sc5c4)nn3)cc2)O1
InChIInChI=1S/C37H37F4N5O9S2/c1-36(2)54-31(17-38)32(55-36)20-53-26-9-5-22(6-10-26)14-29(30(47)15-23(34(48)49)13-21-3-7-24(8-4-21)37(39,40)41)46-18-25(44-45-46)19-52-27-11-12-28-33(16-27)56-35(43-28)57(42,50)51/h3-12,16,18,23,29,31-32H,13-15,17,19-20H2,1-2H3,(H,48,49)(H2,42,50,51)/t23?,29?,31-,32-/m0/s1
InChIKeyLAQDGAQJOUYTTO-JAOUQNQESA-N
XLogP5.69
TPSA195.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.85
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The IUPAC name of 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid (CID 159295271) is 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid.
What is the SMILES notation for 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The canonical SMILES for 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid is CC1(C)O[C@@H](CF)[C@H](COc2ccc(CC(C(=O)CC(Cc3ccc(C(F)(F)F)cc3)C(=O)O)n3cc(COc4ccc5nc(S(N)(=O)=O)sc5c4)nn3)cc2)O1.
What is the InChIKey of 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The InChIKey is LAQDGAQJOUYTTO-JAOUQNQESA-N. The full InChI is InChI=1S/C37H37F4N5O9S2/c1-36(2)54-31(17-38)32(55-36)20-53-26-9-5-22(6-10-26)14-29(30(47)15-23(34(48)49)13-21-3-7-24(8-4-21)37(39,40)41)46-18-25(44-45-46)19-52-27-11-12-28-33(16-27)56-35(43-28)57(42,50)51/h3-12,16,18,23,29,31-32H,13-15,17,19-20H2,1-2H3,(H,48,49)(H2,42,50,51)/t23?,29?,31-,32-/m0/s1.
What are the key properties of 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid?
6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid has a molecular weight of 835.85 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid is sourced from PubChem (CID 159295271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).