(2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid

C28H33N5O9S2 — CID 159231829

About (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid

(2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid (PubChem CID 159231829) has the molecular formula C28H33N5O9S2 and a molecular weight of 647.73 g/mol. Its IUPAC name is (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid
• PubChem CID: 159231829
• Molecular Formula: C28H33N5O9S2
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.17
• IUPAC Name: (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid
• SMILES: CC(C)[C@@H](C(=O)C[C@@H](COCc1cccc(OCCO)c1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C28H33N5O9S2/c1-17(2)26(24(35)11-19(27(36)37)15-40-14-18-4-3-5-21(10-18)41-9-8-34)33-13-20(31-32-33)16-42-22-6-7-23-25(12-22)43-28(30-23)44(29,38)39/h3-7,10,12-13,17,19,26,34H,8-9,11,14-16H2,1-2H3,(H,36,37)(H2,29,38,39)/t19-,26-/m0/s1
• InChIKey: NYBYJLSCFIJWKV-SIBVEZHUSA-N
• XLogP: 2.56
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid?

The IUPAC name of (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid (CID 159231829) is (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid.

What is the SMILES notation for (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid?

The canonical SMILES for (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid is CC(C)[C@@H](C(=O)C[C@@H](COCc1cccc(OCCO)c1)C(=O)O)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.

What is the InChIKey of (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid?

The InChIKey is NYBYJLSCFIJWKV-SIBVEZHUSA-N. The full InChI is InChI=1S/C28H33N5O9S2/c1-17(2)26(24(35)11-19(27(36)37)15-40-14-18-4-3-5-21(10-18)41-9-8-34)33-13-20(31-32-33)16-42-22-6-7-23-25(12-22)43-28(30-23)44(29,38)39/h3-7,10,12-13,17,19,26,34H,8-9,11,14-16H2,1-2H3,(H,36,37)(H2,29,38,39)/t19-,26-/m0/s1.

What are the key properties of (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid?

(2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid has a molecular weight of 647.73 g/mol, XLogP of 2.56, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid is sourced from PubChem (CID 159231829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).