[(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium

C32H42N7O10S2+ — CID 59552508

About [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium

[(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium (PubChem CID 59552508) has the molecular formula C32H42N7O10S2+ and a molecular weight of 748.86 g/mol. Its IUPAC name is [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium
• PubChem CID: 59552508
• Molecular Formula: C32H42N7O10S2+
• Molecular Weight: 748.86 g/mol
• Exact Mass: 748.24
• IUPAC Name: [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium
• SMILES: C[N+](C)(C)C[C@H](O)CC(=O)NCCOc1cccc(COCC(CC(=O)Cn2cc(COc3ccc4nc(S(N)(=O)=O)sc4c3)nn2)C(=O)O)c1
• InChI: InChI=1S/C32H41N7O10S2/c1-39(2,3)17-25(41)13-30(42)34-9-10-48-26-6-4-5-21(11-26)18-47-19-22(31(43)44)12-24(40)16-38-15-23(36-37-38)20-49-27-7-8-28-29(14-27)50-32(35-28)51(33,45)46/h4-8,11,14-15,22,25,41H,9-10,12-13,16-20H2,1-3H3,(H3-,33,34,42,43,44,45,46)/p+1/t22?,25-/m1/s1
• InChIKey: OZVZEJPICNQNQS-NRWPOFLRSA-O
• XLogP: 0.94
• TPSA: 235.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.86
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium?

The IUPAC name of [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium (CID 59552508) is [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium.

What is the SMILES notation for [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium?

The canonical SMILES for [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium is C[N+](C)(C)C[C@H](O)CC(=O)NCCOc1cccc(COCC(CC(=O)Cn2cc(COc3ccc4nc(S(N)(=O)=O)sc4c3)nn2)C(=O)O)c1.

What is the InChIKey of [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium?

The InChIKey is OZVZEJPICNQNQS-NRWPOFLRSA-O. The full InChI is InChI=1S/C32H41N7O10S2/c1-39(2,3)17-25(41)13-30(42)34-9-10-48-26-6-4-5-21(11-26)18-47-19-22(31(43)44)12-24(40)16-38-15-23(36-37-38)20-49-27-7-8-28-29(14-27)50-32(35-28)51(33,45)46/h4-8,11,14-15,22,25,41H,9-10,12-13,16-20H2,1-3H3,(H3-,33,34,42,43,44,45,46)/p+1/t22?,25-/m1/s1.

What are the key properties of [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium?

[(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium has a molecular weight of 748.86 g/mol, XLogP of 0.94, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 59552508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).