2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid

C31H31FN6O9S2 — CID 59552592

About 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid

2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid (PubChem CID 59552592) has the molecular formula C31H31FN6O9S2 and a molecular weight of 714.75 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
• PubChem CID: 59552592
• Molecular Formula: C31H31FN6O9S2
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.16
• IUPAC Name: 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
• SMILES: NS(=O)(=O)c1nc2ccc(OCc3cn(C(Cc4ccc(F)cc4)C(=O)NC(COCc4cccc(OCCO)c4)C(=O)O)nn3)cc2s1
• InChI: InChI=1S/C31H31FN6O9S2/c32-21-6-4-19(5-7-21)13-27(29(40)34-26(30(41)42)18-45-16-20-2-1-3-23(12-20)46-11-10-39)38-15-22(36-37-38)17-47-24-8-9-25-28(14-24)48-31(35-25)49(33,43)44/h1-9,12,14-15,26-27,39H,10-11,13,16-18H2,(H,34,40)(H,41,42)(H2,33,43,44)
• InChIKey: CZXKSGMIXGNGRC-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 218.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid?

The IUPAC name of 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid (CID 59552592) is 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid.

What is the SMILES notation for 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid?

The canonical SMILES for 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid is NS(=O)(=O)c1nc2ccc(OCc3cn(C(Cc4ccc(F)cc4)C(=O)NC(COCc4cccc(OCCO)c4)C(=O)O)nn3)cc2s1.

What is the InChIKey of 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid?

The InChIKey is CZXKSGMIXGNGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O9S2/c32-21-6-4-19(5-7-21)13-27(29(40)34-26(30(41)42)18-45-16-20-2-1-3-23(12-20)46-11-10-39)38-15-22(36-37-38)17-47-24-8-9-25-28(14-24)48-31(35-25)49(33,43)44/h1-9,12,14-15,26-27,39H,10-11,13,16-18H2,(H,34,40)(H,41,42)(H2,33,43,44).

What are the key properties of 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid?

2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid has a molecular weight of 714.75 g/mol, XLogP of 2.19, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59552592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).