4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid

C40H43FN4O8S — CID 146423571

About 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid

4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid (PubChem CID 146423571) has the molecular formula C40H43FN4O8S and a molecular weight of 758.87 g/mol. Its IUPAC name is 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid
• PubChem CID: 146423571
• Molecular Formula: C40H43FN4O8S
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.28
• IUPAC Name: 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid
• SMILES: CCC1CN(Cc2cc(C(OCc3cn(Cc4cccc(-c5ccc(C(=O)O)c(F)c5)c4)nn3)C(C)(C)C(=O)O)ccc2C)S(O)(O)c2ccccc2O1
• InChI: InChI=1S/C40H43FN4O8S/c1-5-32-23-45(54(50,51)36-12-7-6-11-35(36)53-32)21-30-18-29(14-13-25(30)2)37(40(3,4)39(48)49)52-24-31-22-44(43-42-31)20-26-9-8-10-27(17-26)28-15-16-33(38(46)47)34(41)19-28/h6-19,22,32,37,50-51H,5,20-21,23-24H2,1-4H3,(H,46,47)(H,48,49)
• InChIKey: CUZSCRQYWFCANU-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 167.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid (CID 146423571) is 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid is CCC1CN(Cc2cc(C(OCc3cn(Cc4cccc(-c5ccc(C(=O)O)c(F)c5)c4)nn3)C(C)(C)C(=O)O)ccc2C)S(O)(O)c2ccccc2O1.

What is the InChIKey of 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid?

The InChIKey is CUZSCRQYWFCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN4O8S/c1-5-32-23-45(54(50,51)36-12-7-6-11-35(36)53-32)21-30-18-29(14-13-25(30)2)37(40(3,4)39(48)49)52-24-31-22-44(43-42-31)20-26-9-8-10-27(17-26)28-15-16-33(38(46)47)34(41)19-28/h6-19,22,32,37,50-51H,5,20-21,23-24H2,1-4H3,(H,46,47)(H,48,49).

What are the key properties of 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid?

4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 758.87 g/mol, XLogP of 8.21, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 146423571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).